4-[3-[4,6-bis[3-[8-[8-(3-pyrimidin-4-yl-2-pyridinyl)pyrido[4,3-b]indol-5-yl]dibenzothiophen-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-12-(3-pyrimidin-4-yl-2-pyridinyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C113H63N15S4 — CID 58099619

IUPAC4-[3-[4,6-bis[3-[8-[8-(3-pyrimidin-4-yl-2-pyridinyl)pyrido[4,3-b]indol-5-yl]dibenzothiophen-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-12-(3-pyrimidin-4-yl-2-pyridinyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESc1cc(-c2cnc3sc4ncc(-c5ncccc5-c5ccncn5)cc4c3c2)cc(-c2cc(-c3cccc(-c4ccc5sc6ccc(-n7c8ccncc8c8cc(-c9ncccc9-c9ccncn9)ccc87)cc6c5c4)c3)c3sc4c(-c5cccc(-c6ccc7sc8ccc(-n9c%10ccncc%10c%10cc(-c%11ncccc%11-c%11ccncn%11)ccc%109)cc8c7c6)c5)cccc4c3c2)c1
InChIInChI=1S/C113H63N15S4/c1-10-66(44-67(11-1)75-53-92-93-54-76(58-123-113(93)132-112(92)122-57-75)109-83(18-7-38-121-109)98-33-41-118-63-126-98)74-51-84(71-13-3-9-65(46-71)69-22-28-104-88(48-69)90-56-78(24-30-106(90)130-104)128-100-26-20-73(50-86(100)95-60-115-43-35-102(95)128)108-82(17-6-37-120-108)97-32-40-117-62-125-97)111-91(52-74)80-15-4-14-79(110(80)131-111)70-12-2-8-64(45-70)68-21-27-103-87(47-68)89-55-77(23-29-105(89)129-103)127-99-25-19-72(49-85(99)94-59-114-42-34-101(94)127)107-81(16-5-36-119-107)96-31-39-116-61-124-96/h1-63H
InChIKeyPFZHFZANPAXNRY-UHFFFAOYSA-N
MW1759.12 g/mol
LogP29.49
Rot. Bonds14

About 4-[3-[4,6-bis[3-[8-[8-(3-pyrimidin-4-yl-2-pyridinyl)pyrido[4,3-b]indol-5-yl]dibenzothiophen-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-12-(3-pyrimidin-4-yl-2-pyridinyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

4-[3-[4,6-bis[3-[8-[8-(3-pyrimidin-4-yl-2-pyridinyl)pyrido[4,3-b]indol-5-yl]dibenzothiophen-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-12-(3-pyrimidin-4-yl-2-pyridinyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 58099619) has the molecular formula C113H63N15S4 and a molecular weight of 1759.12 g/mol. Its IUPAC name is 4-[3-[4,6-bis[3-[8-[8-(3-pyrimidin-4-yl-2-pyridinyl)pyrido[4,3-b]indol-5-yl]dibenzothiophen-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-12-(3-pyrimidin-4-yl-2-pyridinyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name4-[3-[4,6-bis[3-[8-[8-(3-pyrimidin-4-yl-2-pyridinyl)pyrido[4,3-b]indol-5-yl]dibenzothiophen-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-12-(3-pyrimidin-4-yl-2-pyridinyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID58099619
Molecular FormulaC113H63N15S4
Molecular Weight1759.12 g/mol
Exact Mass1757.43
IUPAC Name4-[3-[4,6-bis[3-[8-[8-(3-pyrimidin-4-yl-2-pyridinyl)pyrido[4,3-b]indol-5-yl]dibenzothiophen-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-12-(3-pyrimidin-4-yl-2-pyridinyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESc1cc(-c2cnc3sc4ncc(-c5ncccc5-c5ccncn5)cc4c3c2)cc(-c2cc(-c3cccc(-c4ccc5sc6ccc(-n7c8ccncc8c8cc(-c9ncccc9-c9ccncn9)ccc87)cc6c5c4)c3)c3sc4c(-c5cccc(-c6ccc7sc8ccc(-n9c%10ccncc%10c%10cc(-c%11ncccc%11-c%11ccncn%11)ccc%109)cc8c7c6)c5)cccc4c3c2)c1
InChIInChI=1S/C113H63N15S4/c1-10-66(44-67(11-1)75-53-92-93-54-76(58-123-113(93)132-112(92)122-57-75)109-83(18-7-38-121-109)98-33-41-118-63-126-98)74-51-84(71-13-3-9-65(46-71)69-22-28-104-88(48-69)90-56-78(24-30-106(90)130-104)128-100-26-20-73(50-86(100)95-60-115-43-35-102(95)128)108-82(17-6-37-120-108)97-32-40-117-62-125-97)111-91(52-74)80-15-4-14-79(110(80)131-111)70-12-2-8-64(45-70)68-21-27-103-87(47-68)89-55-77(23-29-105(89)129-103)127-99-25-19-72(49-85(99)94-59-114-42-34-101(94)127)107-81(16-5-36-119-107)96-31-39-116-61-124-96/h1-63H
InChIKeyPFZHFZANPAXNRY-UHFFFAOYSA-N
XLogP29.49
TPSA177.43 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001759.12
LogP ≤ 529.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Analyze 4-[3-[4,6-bis[3-[8-[8-(3-pyrimidin-4-yl-2-pyridinyl)pyrido[4,3-b]indol-5-yl]dibenzothiophen-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-12-(3-pyrimidin-4-yl-2-pyridinyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4,6-bis[3-[8-[8-(3-pyrimidin-4-yl-2-pyridinyl)pyrido[4,3-b]indol-5-yl]dibenzothiophen-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-12-(3-pyrimidin-4-yl-2-pyridinyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 4-[3-[4,6-bis[3-[8-[8-(3-pyrimidin-4-yl-2-pyridinyl)pyrido[4,3-b]indol-5-yl]dibenzothiophen-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-12-(3-pyrimidin-4-yl-2-pyridinyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 58099619) is 4-[3-[4,6-bis[3-[8-[8-(3-pyrimidin-4-yl-2-pyridinyl)pyrido[4,3-b]indol-5-yl]dibenzothiophen-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-12-(3-pyrimidin-4-yl-2-pyridinyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 4-[3-[4,6-bis[3-[8-[8-(3-pyrimidin-4-yl-2-pyridinyl)pyrido[4,3-b]indol-5-yl]dibenzothiophen-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-12-(3-pyrimidin-4-yl-2-pyridinyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 4-[3-[4,6-bis[3-[8-[8-(3-pyrimidin-4-yl-2-pyridinyl)pyrido[4,3-b]indol-5-yl]dibenzothiophen-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-12-(3-pyrimidin-4-yl-2-pyridinyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is c1cc(-c2cnc3sc4ncc(-c5ncccc5-c5ccncn5)cc4c3c2)cc(-c2cc(-c3cccc(-c4ccc5sc6ccc(-n7c8ccncc8c8cc(-c9ncccc9-c9ccncn9)ccc87)cc6c5c4)c3)c3sc4c(-c5cccc(-c6ccc7sc8ccc(-n9c%10ccncc%10c%10cc(-c%11ncccc%11-c%11ccncn%11)ccc%109)cc8c7c6)c5)cccc4c3c2)c1.
What is the InChIKey of 4-[3-[4,6-bis[3-[8-[8-(3-pyrimidin-4-yl-2-pyridinyl)pyrido[4,3-b]indol-5-yl]dibenzothiophen-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-12-(3-pyrimidin-4-yl-2-pyridinyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is PFZHFZANPAXNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C113H63N15S4/c1-10-66(44-67(11-1)75-53-92-93-54-76(58-123-113(93)132-112(92)122-57-75)109-83(18-7-38-121-109)98-33-41-118-63-126-98)74-51-84(71-13-3-9-65(46-71)69-22-28-104-88(48-69)90-56-78(24-30-106(90)130-104)128-100-26-20-73(50-86(100)95-60-115-43-35-102(95)128)108-82(17-6-37-120-108)97-32-40-117-62-125-97)111-91(52-74)80-15-4-14-79(110(80)131-111)70-12-2-8-64(45-70)68-21-27-103-87(47-68)89-55-77(23-29-105(89)129-103)127-99-25-19-72(49-85(99)94-59-114-42-34-101(94)127)107-81(16-5-36-119-107)96-31-39-116-61-124-96/h1-63H.
What are the key properties of 4-[3-[4,6-bis[3-[8-[8-(3-pyrimidin-4-yl-2-pyridinyl)pyrido[4,3-b]indol-5-yl]dibenzothiophen-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-12-(3-pyrimidin-4-yl-2-pyridinyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
4-[3-[4,6-bis[3-[8-[8-(3-pyrimidin-4-yl-2-pyridinyl)pyrido[4,3-b]indol-5-yl]dibenzothiophen-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-12-(3-pyrimidin-4-yl-2-pyridinyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 1759.12 g/mol, XLogP of 29.49, 14 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4,6-bis[3-[8-[8-(3-pyrimidin-4-yl-2-pyridinyl)pyrido[4,3-b]indol-5-yl]dibenzothiophen-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-12-(3-pyrimidin-4-yl-2-pyridinyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 58099619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).