6-[2-[2-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-13-[9-[9-[2-[2-[4-ethenyl-3-[(Z)-prop-1-enyl]-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-9-yl]phenyl]phenyl]carbazol-3-yl]carbazol-2-yl]-8-oxa-1,5,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene

C₉₇H₆₀N₁₀OS — CID 146632752

About 6-[2-[2-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-13-[9-[9-[2-[2-[4-ethenyl-3-[(Z)-prop-1-enyl]-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-9-yl]phenyl]phenyl]carbazol-3-yl]carbazol-2-yl]-8-oxa-1,5,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene

6-[2-[2-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-13-[9-[9-[2-[2-[4-ethenyl-3-[(Z)-prop-1-enyl]-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-9-yl]phenyl]phenyl]carbazol-3-yl]carbazol-2-yl]-8-oxa-1,5,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene (PubChem CID 146632752) has the molecular formula C₉₇H₆₀N₁₀OS and a molecular weight of 1413.68 g/mol. Its IUPAC name is 6-[2-[2-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-13-[9-[9-[2-[2-[4-ethenyl-3-[(Z)-prop-1-enyl]-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-9-yl]phenyl]phenyl]carbazol-3-yl]carbazol-2-yl]-8-oxa-1,5,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene.

Molecular Properties

• Compound Name: 6-[2-[2-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-13-[9-[9-[2-[2-[4-ethenyl-3-[(Z)-prop-1-enyl]-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-9-yl]phenyl]phenyl]carbazol-3-yl]carbazol-2-yl]-8-oxa-1,5,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene
• PubChem CID: 146632752
• Molecular Formula: C₉₇H₆₀N₁₀OS
• Molecular Weight: 1413.68 g/mol
• Exact Mass: 1412.47
• IUPAC Name: 6-[2-[2-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-13-[9-[9-[2-[2-[4-ethenyl-3-[(Z)-prop-1-enyl]-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-9-yl]phenyl]phenyl]carbazol-3-yl]carbazol-2-yl]-8-oxa-1,5,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene
• SMILES: C=Cc1nc2sc3c(-c4ccccc4-c4ccccc4-n4c5ccccc5c5cc(-n6c7ccccc7c7ccc(-c8ccc9c(c8)nc8oc%10c(-c%11ccccc%11-c%11ccccc%11-n%11c%12ccccc%12c%12cc(-n%13c%14ccccc%14c%14ccccc%14%13)ccc%12%11)nccc%10n89)cc76)ccc54)nccc3n2c1/C=C\C
• InChI: InChI=1S/C97H60N10OS/c1-3-23-87-76(4-2)101-97-107(87)90-51-53-99-93(95(90)109-97)73-34-8-6-25-63(73)65-27-10-20-39-82(65)105-84-41-22-15-32-70(84)75-57-61(45-49-86(75)105)103-80-37-18-13-30-68(80)71-46-42-59(55-91(71)103)58-43-47-88-77(54-58)100-96-106(88)89-50-52-98-92(94(89)108-96)72-33-7-5-24-62(72)64-26-9-19-38-81(64)104-83-40-21-14-31-69(83)74-56-60(44-48-85(74)104)102-78-35-16-11-28-66(78)67-29-12-17-36-79(67)102/h3-57H,2H2,1H3/b23-3-
• InChIKey: VJLQPGKKXBYHGQ-LNQJRUQSSA-N
• XLogP: 25.29
• TPSA: 93.24 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1413.68
LogP ≤ 5	25.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-13-[9-[9-[2-[2-[4-ethenyl-3-[(Z)-prop-1-enyl]-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-9-yl]phenyl]phenyl]carbazol-3-yl]carbazol-2-yl]-8-oxa-1,5,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene?

The IUPAC name of 6-[2-[2-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-13-[9-[9-[2-[2-[4-ethenyl-3-[(Z)-prop-1-enyl]-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-9-yl]phenyl]phenyl]carbazol-3-yl]carbazol-2-yl]-8-oxa-1,5,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene (CID 146632752) is 6-[2-[2-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-13-[9-[9-[2-[2-[4-ethenyl-3-[(Z)-prop-1-enyl]-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-9-yl]phenyl]phenyl]carbazol-3-yl]carbazol-2-yl]-8-oxa-1,5,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene.

What is the SMILES notation for 6-[2-[2-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-13-[9-[9-[2-[2-[4-ethenyl-3-[(Z)-prop-1-enyl]-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-9-yl]phenyl]phenyl]carbazol-3-yl]carbazol-2-yl]-8-oxa-1,5,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene?

The canonical SMILES for 6-[2-[2-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-13-[9-[9-[2-[2-[4-ethenyl-3-[(Z)-prop-1-enyl]-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-9-yl]phenyl]phenyl]carbazol-3-yl]carbazol-2-yl]-8-oxa-1,5,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene is C=Cc1nc2sc3c(-c4ccccc4-c4ccccc4-n4c5ccccc5c5cc(-n6c7ccccc7c7ccc(-c8ccc9c(c8)nc8oc%10c(-c%11ccccc%11-c%11ccccc%11-n%11c%12ccccc%12c%12cc(-n%13c%14ccccc%14c%14ccccc%14%13)ccc%12%11)nccc%10n89)cc76)ccc54)nccc3n2c1/C=C\C.

What is the InChIKey of 6-[2-[2-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-13-[9-[9-[2-[2-[4-ethenyl-3-[(Z)-prop-1-enyl]-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-9-yl]phenyl]phenyl]carbazol-3-yl]carbazol-2-yl]-8-oxa-1,5,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene?

The InChIKey is VJLQPGKKXBYHGQ-LNQJRUQSSA-N. The full InChI is InChI=1S/C97H60N10OS/c1-3-23-87-76(4-2)101-97-107(87)90-51-53-99-93(95(90)109-97)73-34-8-6-25-63(73)65-27-10-20-39-82(65)105-84-41-22-15-32-70(84)75-57-61(45-49-86(75)105)103-80-37-18-13-30-68(80)71-46-42-59(55-91(71)103)58-43-47-88-77(54-58)100-96-106(88)89-50-52-98-92(94(89)108-96)72-33-7-5-24-62(72)64-26-9-19-38-81(64)104-83-40-21-14-31-69(83)74-56-60(44-48-85(74)104)102-78-35-16-11-28-66(78)67-29-12-17-36-79(67)102/h3-57H,2H2,1H3/b23-3-.

What are the key properties of 6-[2-[2-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-13-[9-[9-[2-[2-[4-ethenyl-3-[(Z)-prop-1-enyl]-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-9-yl]phenyl]phenyl]carbazol-3-yl]carbazol-2-yl]-8-oxa-1,5,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene?

6-[2-[2-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-13-[9-[9-[2-[2-[4-ethenyl-3-[(Z)-prop-1-enyl]-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-9-yl]phenyl]phenyl]carbazol-3-yl]carbazol-2-yl]-8-oxa-1,5,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene has a molecular weight of 1413.68 g/mol, XLogP of 25.29, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-13-[9-[9-[2-[2-[4-ethenyl-3-[(Z)-prop-1-enyl]-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-9-yl]phenyl]phenyl]carbazol-3-yl]carbazol-2-yl]-8-oxa-1,5,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene is sourced from PubChem (CID 146632752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146632752 — identifiers, structure, computed properties (public domain)

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