4-[4-[3-[1-[4-[[17,19-bis(9,9-dimethylfluoren-4-yl)-11-(4-propylphenoxy)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]oxy]phenyl]propyl]carbazol-9-yl]phenyl]-11-(4-carbazol-9-ylphenyl)-17,19-bis(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene

C156H106N8O2S2 — CID 155467004

IUPAC4-[4-[3-[1-[4-[[17,19-bis(9,9-dimethylfluoren-4-yl)-11-(4-propylphenoxy)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]oxy]phenyl]propyl]carbazol-9-yl]phenyl]-11-(4-carbazol-9-ylphenyl)-17,19-bis(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
SMILESCCCc1ccc(Oc2ccc3c4ccc(Oc5ccc(C(CC)c6ccc7c(c6)c6ccccc6n7-c6ccc(-c7ccc8c9ccc(-c%10ccc(-n%11c%12ccccc%12c%12ccccc%12%11)cc%10)cc9c9nc%10c(-c%11ccc%12c%13ccccc%13n(-c%13ccccc%13)c%12c%11)sc(-c%11ccc%12c%13ccccc%13n(-c%13ccccc%13)c%12c%11)c%10nc9c8c7)cc6)cc5)cc4c4nc5c(-c6cccc7c6-c6ccccc6C7(C)C)sc(-c6cccc7c6-c6ccccc6C7(C)C)c5nc4c3c2)cc1
InChIInChI=1S/C156H106N8O2S2/c1-7-31-91-54-71-104(72-55-91)165-106-75-81-111-112-82-76-107(90-128(112)146-145(127(111)89-106)159-149-150(160-146)154(123-44-30-48-132-142(123)121-42-16-23-46-130(121)156(132,5)6)168-153(149)122-43-29-47-131-141(122)120-41-15-22-45-129(120)155(131,3)4)166-105-73-60-94(61-74-105)108(8-2)97-66-83-138-124(86-97)117-40-21-28-53-137(117)162(138)103-69-58-93(59-70-103)96-63-78-110-109-77-62-95(92-56-67-102(68-57-92)161-133-49-24-17-36-113(133)114-37-18-25-50-134(114)161)84-125(109)143-144(126(110)85-96)158-148-147(157-143)151(98-64-79-118-115-38-19-26-51-135(115)163(139(118)87-98)100-32-11-9-12-33-100)167-152(148)99-65-80-119-116-39-20-27-52-136(116)164(140(119)88-99)101-34-13-10-14-35-101/h9-30,32-90,108H,7-8,31H2,1-6H3
InChIKeyPCAQWOGXOVUWTE-UHFFFAOYSA-N
MW2188.75 g/mol
LogP42.70
Rot. Bonds19

About 4-[4-[3-[1-[4-[[17,19-bis(9,9-dimethylfluoren-4-yl)-11-(4-propylphenoxy)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]oxy]phenyl]propyl]carbazol-9-yl]phenyl]-11-(4-carbazol-9-ylphenyl)-17,19-bis(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene

4-[4-[3-[1-[4-[[17,19-bis(9,9-dimethylfluoren-4-yl)-11-(4-propylphenoxy)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]oxy]phenyl]propyl]carbazol-9-yl]phenyl]-11-(4-carbazol-9-ylphenyl)-17,19-bis(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene (PubChem CID 155467004) has the molecular formula C156H106N8O2S2 and a molecular weight of 2188.75 g/mol. Its IUPAC name is 4-[4-[3-[1-[4-[[17,19-bis(9,9-dimethylfluoren-4-yl)-11-(4-propylphenoxy)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]oxy]phenyl]propyl]carbazol-9-yl]phenyl]-11-(4-carbazol-9-ylphenyl)-17,19-bis(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene.

Molecular Properties

Compound Name4-[4-[3-[1-[4-[[17,19-bis(9,9-dimethylfluoren-4-yl)-11-(4-propylphenoxy)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]oxy]phenyl]propyl]carbazol-9-yl]phenyl]-11-(4-carbazol-9-ylphenyl)-17,19-bis(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
PubChem CID155467004
Molecular FormulaC156H106N8O2S2
Molecular Weight2188.75 g/mol
Exact Mass2186.79
IUPAC Name4-[4-[3-[1-[4-[[17,19-bis(9,9-dimethylfluoren-4-yl)-11-(4-propylphenoxy)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]oxy]phenyl]propyl]carbazol-9-yl]phenyl]-11-(4-carbazol-9-ylphenyl)-17,19-bis(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
SMILESCCCc1ccc(Oc2ccc3c4ccc(Oc5ccc(C(CC)c6ccc7c(c6)c6ccccc6n7-c6ccc(-c7ccc8c9ccc(-c%10ccc(-n%11c%12ccccc%12c%12ccccc%12%11)cc%10)cc9c9nc%10c(-c%11ccc%12c%13ccccc%13n(-c%13ccccc%13)c%12c%11)sc(-c%11ccc%12c%13ccccc%13n(-c%13ccccc%13)c%12c%11)c%10nc9c8c7)cc6)cc5)cc4c4nc5c(-c6cccc7c6-c6ccccc6C7(C)C)sc(-c6cccc7c6-c6ccccc6C7(C)C)c5nc4c3c2)cc1
InChIInChI=1S/C156H106N8O2S2/c1-7-31-91-54-71-104(72-55-91)165-106-75-81-111-112-82-76-107(90-128(112)146-145(127(111)89-106)159-149-150(160-146)154(123-44-30-48-132-142(123)121-42-16-23-46-130(121)156(132,5)6)168-153(149)122-43-29-47-131-141(122)120-41-15-22-45-129(120)155(131,3)4)166-105-73-60-94(61-74-105)108(8-2)97-66-83-138-124(86-97)117-40-21-28-53-137(117)162(138)103-69-58-93(59-70-103)96-63-78-110-109-77-62-95(92-56-67-102(68-57-92)161-133-49-24-17-36-113(133)114-37-18-25-50-134(114)161)84-125(109)143-144(126(110)85-96)158-148-147(157-143)151(98-64-79-118-115-38-19-26-51-135(115)163(139(118)87-98)100-32-11-9-12-33-100)167-152(148)99-65-80-119-116-39-20-27-52-136(116)164(140(119)88-99)101-34-13-10-14-35-101/h9-30,32-90,108H,7-8,31H2,1-6H3
InChIKeyPCAQWOGXOVUWTE-UHFFFAOYSA-N
XLogP42.70
TPSA89.74 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms168
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002188.75
LogP ≤ 542.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[4-[3-[1-[4-[[17,19-bis(9,9-dimethylfluoren-4-yl)-11-(4-propylphenoxy)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]oxy]phenyl]propyl]carbazol-9-yl]phenyl]-11-(4-carbazol-9-ylphenyl)-17,19-bis(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[1-[4-[[17,19-bis(9,9-dimethylfluoren-4-yl)-11-(4-propylphenoxy)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]oxy]phenyl]propyl]carbazol-9-yl]phenyl]-11-(4-carbazol-9-ylphenyl)-17,19-bis(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?
The IUPAC name of 4-[4-[3-[1-[4-[[17,19-bis(9,9-dimethylfluoren-4-yl)-11-(4-propylphenoxy)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]oxy]phenyl]propyl]carbazol-9-yl]phenyl]-11-(4-carbazol-9-ylphenyl)-17,19-bis(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene (CID 155467004) is 4-[4-[3-[1-[4-[[17,19-bis(9,9-dimethylfluoren-4-yl)-11-(4-propylphenoxy)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]oxy]phenyl]propyl]carbazol-9-yl]phenyl]-11-(4-carbazol-9-ylphenyl)-17,19-bis(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene.
What is the SMILES notation for 4-[4-[3-[1-[4-[[17,19-bis(9,9-dimethylfluoren-4-yl)-11-(4-propylphenoxy)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]oxy]phenyl]propyl]carbazol-9-yl]phenyl]-11-(4-carbazol-9-ylphenyl)-17,19-bis(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?
The canonical SMILES for 4-[4-[3-[1-[4-[[17,19-bis(9,9-dimethylfluoren-4-yl)-11-(4-propylphenoxy)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]oxy]phenyl]propyl]carbazol-9-yl]phenyl]-11-(4-carbazol-9-ylphenyl)-17,19-bis(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene is CCCc1ccc(Oc2ccc3c4ccc(Oc5ccc(C(CC)c6ccc7c(c6)c6ccccc6n7-c6ccc(-c7ccc8c9ccc(-c%10ccc(-n%11c%12ccccc%12c%12ccccc%12%11)cc%10)cc9c9nc%10c(-c%11ccc%12c%13ccccc%13n(-c%13ccccc%13)c%12c%11)sc(-c%11ccc%12c%13ccccc%13n(-c%13ccccc%13)c%12c%11)c%10nc9c8c7)cc6)cc5)cc4c4nc5c(-c6cccc7c6-c6ccccc6C7(C)C)sc(-c6cccc7c6-c6ccccc6C7(C)C)c5nc4c3c2)cc1.
What is the InChIKey of 4-[4-[3-[1-[4-[[17,19-bis(9,9-dimethylfluoren-4-yl)-11-(4-propylphenoxy)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]oxy]phenyl]propyl]carbazol-9-yl]phenyl]-11-(4-carbazol-9-ylphenyl)-17,19-bis(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?
The InChIKey is PCAQWOGXOVUWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C156H106N8O2S2/c1-7-31-91-54-71-104(72-55-91)165-106-75-81-111-112-82-76-107(90-128(112)146-145(127(111)89-106)159-149-150(160-146)154(123-44-30-48-132-142(123)121-42-16-23-46-130(121)156(132,5)6)168-153(149)122-43-29-47-131-141(122)120-41-15-22-45-129(120)155(131,3)4)166-105-73-60-94(61-74-105)108(8-2)97-66-83-138-124(86-97)117-40-21-28-53-137(117)162(138)103-69-58-93(59-70-103)96-63-78-110-109-77-62-95(92-56-67-102(68-57-92)161-133-49-24-17-36-113(133)114-37-18-25-50-134(114)161)84-125(109)143-144(126(110)85-96)158-148-147(157-143)151(98-64-79-118-115-38-19-26-51-135(115)163(139(118)87-98)100-32-11-9-12-33-100)167-152(148)99-65-80-119-116-39-20-27-52-136(116)164(140(119)88-99)101-34-13-10-14-35-101/h9-30,32-90,108H,7-8,31H2,1-6H3.
What are the key properties of 4-[4-[3-[1-[4-[[17,19-bis(9,9-dimethylfluoren-4-yl)-11-(4-propylphenoxy)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]oxy]phenyl]propyl]carbazol-9-yl]phenyl]-11-(4-carbazol-9-ylphenyl)-17,19-bis(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?
4-[4-[3-[1-[4-[[17,19-bis(9,9-dimethylfluoren-4-yl)-11-(4-propylphenoxy)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]oxy]phenyl]propyl]carbazol-9-yl]phenyl]-11-(4-carbazol-9-ylphenyl)-17,19-bis(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene has a molecular weight of 2188.75 g/mol, XLogP of 42.70, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[1-[4-[[17,19-bis(9,9-dimethylfluoren-4-yl)-11-(4-propylphenoxy)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]oxy]phenyl]propyl]carbazol-9-yl]phenyl]-11-(4-carbazol-9-ylphenyl)-17,19-bis(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene is sourced from PubChem (CID 155467004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).