2-(4-phenylphenyl)-4-[4-[3'-[4-(4-phenylphenyl)-6-[4-[3'-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene-13,9'-fluorene]-6-yl]phenyl]pyrimidin-2-yl]spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene-13,9'-fluorene]-6-yl]phenyl]-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl-1,3,5-triazine

C164H97N7S3 — CID 139307438

IUPAC2-(4-phenylphenyl)-4-[4-[3'-[4-(4-phenylphenyl)-6-[4-[3'-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene-13,9'-fluorene]-6-yl]phenyl]pyrimidin-2-yl]spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene-13,9'-fluorene]-6-yl]phenyl]-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc6ccc7c(c6c5)Sc5c(ccc6ccccc56)C75c6ccccc6-c6cc(-c7cc(-c8ccccc8)nc(-c8ccc(-c9ccccc9)cc8)n7)ccc65)cc4)nc(-c4ccc5c(c4)-c4ccccc4C54c5ccc6ccccc6c5Sc5c4ccc4ccc(-c6ccc(-c7nc(-c8ccc(-c9ccccc9)cc8)nc(-c8ccc9c(c8)-c8ccccc8C98c9ccc%10ccccc%10c9Sc9c8ccc8ccccc98)n7)cc6)cc54)n3)cc2)cc1
InChIInChI=1S/C164H97N7S3/c1-5-27-98(28-6-1)101-49-61-113(62-50-101)148-96-149(114-63-51-104(52-64-114)118-71-59-110-77-89-145-155(130(110)91-118)173-153-125-41-19-15-35-108(125)75-87-143(153)163(145)135-46-24-21-43-127(135)132-93-120(79-82-138(132)163)150-97-147(112-37-11-4-12-38-112)165-157(168-150)115-65-53-102(54-66-115)99-29-7-2-8-30-99)167-160(166-148)121-80-83-140-133(94-121)128-44-23-26-48-137(128)164(140)144-88-76-109-36-16-20-42-126(109)154(144)174-156-131-92-119(72-60-111(131)78-90-146(156)164)105-57-69-117(70-58-105)159-169-158(116-67-55-103(56-68-116)100-31-9-3-10-32-100)170-161(171-159)122-81-84-139-134(95-122)129-45-22-25-47-136(129)162(139)141-85-73-106-33-13-17-39-123(106)151(141)172-152-124-40-18-14-34-107(124)74-86-142(152)162/h1-97H
InChIKeyWTQFLHZKPLPZGT-UHFFFAOYSA-N
MW2261.83 g/mol
LogP42.19
Rot. Bonds14

About 2-(4-phenylphenyl)-4-[4-[3'-[4-(4-phenylphenyl)-6-[4-[3'-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene-13,9'-fluorene]-6-yl]phenyl]pyrimidin-2-yl]spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene-13,9'-fluorene]-6-yl]phenyl]-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl-1,3,5-triazine

2-(4-phenylphenyl)-4-[4-[3'-[4-(4-phenylphenyl)-6-[4-[3'-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene-13,9'-fluorene]-6-yl]phenyl]pyrimidin-2-yl]spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene-13,9'-fluorene]-6-yl]phenyl]-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl-1,3,5-triazine (PubChem CID 139307438) has the molecular formula C164H97N7S3 and a molecular weight of 2261.83 g/mol. Its IUPAC name is 2-(4-phenylphenyl)-4-[4-[3'-[4-(4-phenylphenyl)-6-[4-[3'-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene-13,9'-fluorene]-6-yl]phenyl]pyrimidin-2-yl]spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene-13,9'-fluorene]-6-yl]phenyl]-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-phenylphenyl)-4-[4-[3'-[4-(4-phenylphenyl)-6-[4-[3'-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene-13,9'-fluorene]-6-yl]phenyl]pyrimidin-2-yl]spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene-13,9'-fluorene]-6-yl]phenyl]-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl-1,3,5-triazine
PubChem CID139307438
Molecular FormulaC164H97N7S3
Molecular Weight2261.83 g/mol
Exact Mass2259.70
IUPAC Name2-(4-phenylphenyl)-4-[4-[3'-[4-(4-phenylphenyl)-6-[4-[3'-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene-13,9'-fluorene]-6-yl]phenyl]pyrimidin-2-yl]spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene-13,9'-fluorene]-6-yl]phenyl]-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc6ccc7c(c6c5)Sc5c(ccc6ccccc56)C75c6ccccc6-c6cc(-c7cc(-c8ccccc8)nc(-c8ccc(-c9ccccc9)cc8)n7)ccc65)cc4)nc(-c4ccc5c(c4)-c4ccccc4C54c5ccc6ccccc6c5Sc5c4ccc4ccc(-c6ccc(-c7nc(-c8ccc(-c9ccccc9)cc8)nc(-c8ccc9c(c8)-c8ccccc8C98c9ccc%10ccccc%10c9Sc9c8ccc8ccccc98)n7)cc6)cc54)n3)cc2)cc1
InChIInChI=1S/C164H97N7S3/c1-5-27-98(28-6-1)101-49-61-113(62-50-101)148-96-149(114-63-51-104(52-64-114)118-71-59-110-77-89-145-155(130(110)91-118)173-153-125-41-19-15-35-108(125)75-87-143(153)163(145)135-46-24-21-43-127(135)132-93-120(79-82-138(132)163)150-97-147(112-37-11-4-12-38-112)165-157(168-150)115-65-53-102(54-66-115)99-29-7-2-8-30-99)167-160(166-148)121-80-83-140-133(94-121)128-44-23-26-48-137(128)164(140)144-88-76-109-36-16-20-42-126(109)154(144)174-156-131-92-119(72-60-111(131)78-90-146(156)164)105-57-69-117(70-58-105)159-169-158(116-67-55-103(56-68-116)100-31-9-3-10-32-100)170-161(171-159)122-81-84-139-134(95-122)129-45-22-25-47-136(129)162(139)141-85-73-106-33-13-17-39-123(106)151(141)172-152-124-40-18-14-34-107(124)74-86-142(152)162/h1-97H
InChIKeyWTQFLHZKPLPZGT-UHFFFAOYSA-N
XLogP42.19
TPSA90.23 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms174
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002261.83
LogP ≤ 542.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-(4-phenylphenyl)-4-[4-[3'-[4-(4-phenylphenyl)-6-[4-[3'-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene-13,9'-fluorene]-6-yl]phenyl]pyrimidin-2-yl]spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene-13,9'-fluorene]-6-yl]phenyl]-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl-1,3,5-triazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylphenyl)-4-[4-[3'-[4-(4-phenylphenyl)-6-[4-[3'-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene-13,9'-fluorene]-6-yl]phenyl]pyrimidin-2-yl]spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene-13,9'-fluorene]-6-yl]phenyl]-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl-1,3,5-triazine?
The IUPAC name of 2-(4-phenylphenyl)-4-[4-[3'-[4-(4-phenylphenyl)-6-[4-[3'-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene-13,9'-fluorene]-6-yl]phenyl]pyrimidin-2-yl]spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene-13,9'-fluorene]-6-yl]phenyl]-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl-1,3,5-triazine (CID 139307438) is 2-(4-phenylphenyl)-4-[4-[3'-[4-(4-phenylphenyl)-6-[4-[3'-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene-13,9'-fluorene]-6-yl]phenyl]pyrimidin-2-yl]spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene-13,9'-fluorene]-6-yl]phenyl]-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl-1,3,5-triazine.
What is the SMILES notation for 2-(4-phenylphenyl)-4-[4-[3'-[4-(4-phenylphenyl)-6-[4-[3'-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene-13,9'-fluorene]-6-yl]phenyl]pyrimidin-2-yl]spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene-13,9'-fluorene]-6-yl]phenyl]-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl-1,3,5-triazine?
The canonical SMILES for 2-(4-phenylphenyl)-4-[4-[3'-[4-(4-phenylphenyl)-6-[4-[3'-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene-13,9'-fluorene]-6-yl]phenyl]pyrimidin-2-yl]spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene-13,9'-fluorene]-6-yl]phenyl]-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl-1,3,5-triazine is c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc6ccc7c(c6c5)Sc5c(ccc6ccccc56)C75c6ccccc6-c6cc(-c7cc(-c8ccccc8)nc(-c8ccc(-c9ccccc9)cc8)n7)ccc65)cc4)nc(-c4ccc5c(c4)-c4ccccc4C54c5ccc6ccccc6c5Sc5c4ccc4ccc(-c6ccc(-c7nc(-c8ccc(-c9ccccc9)cc8)nc(-c8ccc9c(c8)-c8ccccc8C98c9ccc%10ccccc%10c9Sc9c8ccc8ccccc98)n7)cc6)cc54)n3)cc2)cc1.
What is the InChIKey of 2-(4-phenylphenyl)-4-[4-[3'-[4-(4-phenylphenyl)-6-[4-[3'-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene-13,9'-fluorene]-6-yl]phenyl]pyrimidin-2-yl]spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene-13,9'-fluorene]-6-yl]phenyl]-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl-1,3,5-triazine?
The InChIKey is WTQFLHZKPLPZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C164H97N7S3/c1-5-27-98(28-6-1)101-49-61-113(62-50-101)148-96-149(114-63-51-104(52-64-114)118-71-59-110-77-89-145-155(130(110)91-118)173-153-125-41-19-15-35-108(125)75-87-143(153)163(145)135-46-24-21-43-127(135)132-93-120(79-82-138(132)163)150-97-147(112-37-11-4-12-38-112)165-157(168-150)115-65-53-102(54-66-115)99-29-7-2-8-30-99)167-160(166-148)121-80-83-140-133(94-121)128-44-23-26-48-137(128)164(140)144-88-76-109-36-16-20-42-126(109)154(144)174-156-131-92-119(72-60-111(131)78-90-146(156)164)105-57-69-117(70-58-105)159-169-158(116-67-55-103(56-68-116)100-31-9-3-10-32-100)170-161(171-159)122-81-84-139-134(95-122)129-45-22-25-47-136(129)162(139)141-85-73-106-33-13-17-39-123(106)151(141)172-152-124-40-18-14-34-107(124)74-86-142(152)162/h1-97H.
What are the key properties of 2-(4-phenylphenyl)-4-[4-[3'-[4-(4-phenylphenyl)-6-[4-[3'-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene-13,9'-fluorene]-6-yl]phenyl]pyrimidin-2-yl]spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene-13,9'-fluorene]-6-yl]phenyl]-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl-1,3,5-triazine?
2-(4-phenylphenyl)-4-[4-[3'-[4-(4-phenylphenyl)-6-[4-[3'-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene-13,9'-fluorene]-6-yl]phenyl]pyrimidin-2-yl]spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene-13,9'-fluorene]-6-yl]phenyl]-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl-1,3,5-triazine has a molecular weight of 2261.83 g/mol, XLogP of 42.19, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylphenyl)-4-[4-[3'-[4-(4-phenylphenyl)-6-[4-[3'-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene-13,9'-fluorene]-6-yl]phenyl]pyrimidin-2-yl]spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene-13,9'-fluorene]-6-yl]phenyl]-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl-1,3,5-triazine is sourced from PubChem (CID 139307438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).