7-[9-[4-(5-methylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-24-(4-phenylbenzo[h]quinazolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene

C85H53N7S — CID 139353336

About 7-[9-[4-(5-methylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-24-(4-phenylbenzo[h]quinazolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene

7-[9-[4-(5-methylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-24-(4-phenylbenzo[h]quinazolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene (PubChem CID 139353336) has the molecular formula C85H53N7S and a molecular weight of 1204.47 g/mol. Its IUPAC name is 7-[9-[4-(5-methylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-24-(4-phenylbenzo[h]quinazolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene.

Molecular Properties

• Compound Name: 7-[9-[4-(5-methylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-24-(4-phenylbenzo[h]quinazolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
• PubChem CID: 139353336
• Molecular Formula: C85H53N7S
• Molecular Weight: 1204.47 g/mol
• Exact Mass: 1203.41
• IUPAC Name: 7-[9-[4-(5-methylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-24-(4-phenylbenzo[h]quinazolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
• SMILES: CC1C=CC=C(c2nc(-n3c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4c4ccc(-c5ccc6sc7c(c6c5)c5ccccc5c5c6ccccc6n(-c6nc(-c8ccccc8)c8ccc9ccccc9c8n6)c75)cc43)nc3ccccc23)C1
• InChI: InChI=1S/C85H53N7S/c1-50-19-18-23-57(45-50)80-64-30-12-15-32-70(64)86-84(88-80)91-74-43-38-54(53-37-42-73-67(46-53)60-27-13-16-33-71(60)90(73)58-24-6-3-7-25-58)47-68(74)61-40-36-56(49-75(61)91)55-39-44-76-69(48-55)78-63-29-11-10-28-62(63)77-65-31-14-17-34-72(65)92(82(77)83(78)93-76)85-87-79(52-21-4-2-5-22-52)66-41-35-51-20-8-9-26-59(51)81(66)89-85/h2-44,46-50H,45H2,1H3
• InChIKey: NRDVCPHWGSWBFZ-UHFFFAOYSA-N
• XLogP: 22.52
• TPSA: 66.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1204.47
LogP ≤ 5	22.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[9-[4-(5-methylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-24-(4-phenylbenzo[h]quinazolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene?

The IUPAC name of 7-[9-[4-(5-methylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-24-(4-phenylbenzo[h]quinazolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene (CID 139353336) is 7-[9-[4-(5-methylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-24-(4-phenylbenzo[h]quinazolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene.

What is the SMILES notation for 7-[9-[4-(5-methylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-24-(4-phenylbenzo[h]quinazolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene?

The canonical SMILES for 7-[9-[4-(5-methylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-24-(4-phenylbenzo[h]quinazolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene is CC1C=CC=C(c2nc(-n3c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4c4ccc(-c5ccc6sc7c(c6c5)c5ccccc5c5c6ccccc6n(-c6nc(-c8ccccc8)c8ccc9ccccc9c8n6)c75)cc43)nc3ccccc23)C1.

What is the InChIKey of 7-[9-[4-(5-methylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-24-(4-phenylbenzo[h]quinazolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene?

The InChIKey is NRDVCPHWGSWBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H53N7S/c1-50-19-18-23-57(45-50)80-64-30-12-15-32-70(64)86-84(88-80)91-74-43-38-54(53-37-42-73-67(46-53)60-27-13-16-33-71(60)90(73)58-24-6-3-7-25-58)47-68(74)61-40-36-56(49-75(61)91)55-39-44-76-69(48-55)78-63-29-11-10-28-62(63)77-65-31-14-17-34-72(65)92(82(77)83(78)93-76)85-87-79(52-21-4-2-5-22-52)66-41-35-51-20-8-9-26-59(51)81(66)89-85/h2-44,46-50H,45H2,1H3.

What are the key properties of 7-[9-[4-(5-methylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-24-(4-phenylbenzo[h]quinazolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene?

7-[9-[4-(5-methylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-24-(4-phenylbenzo[h]quinazolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene has a molecular weight of 1204.47 g/mol, XLogP of 22.52, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[9-[4-(5-methylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-24-(4-phenylbenzo[h]quinazolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene is sourced from PubChem (CID 139353336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).