3-(9-phenylcarbazol-3-yl)-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)pyrimidin-2-yl]carbazole

C88H52N6S — CID 118259382

About 3-(9-phenylcarbazol-3-yl)-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)pyrimidin-2-yl]carbazole

3-(9-phenylcarbazol-3-yl)-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)pyrimidin-2-yl]carbazole (PubChem CID 118259382) has the molecular formula C88H52N6S and a molecular weight of 1225.49 g/mol. Its IUPAC name is 3-(9-phenylcarbazol-3-yl)-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)pyrimidin-2-yl]carbazole.

Molecular Properties

• Compound Name: 3-(9-phenylcarbazol-3-yl)-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)pyrimidin-2-yl]carbazole
• PubChem CID: 118259382
• Molecular Formula: C88H52N6S
• Molecular Weight: 1225.49 g/mol
• Exact Mass: 1224.40
• IUPAC Name: 3-(9-phenylcarbazol-3-yl)-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)pyrimidin-2-yl]carbazole
• SMILES: c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cc(-c5ccc6sc7cc8c9ccccc9c9ccccc9c8cc7c6c5)nc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc65)n4)ccc32)cc1
• InChI: InChI=1S/C88H52N6S/c1-3-19-58(20-4-1)91-77-31-15-11-27-64(77)70-45-53(35-40-81(70)91)55-37-42-83-72(47-55)66-29-13-17-33-79(66)93(83)87-52-76(57-39-44-85-74(49-57)75-50-68-62-25-9-7-23-60(62)61-24-8-10-26-63(61)69(68)51-86(75)95-85)89-88(90-87)94-80-34-18-14-30-67(80)73-48-56(38-43-84(73)94)54-36-41-82-71(46-54)65-28-12-16-32-78(65)92(82)59-21-5-2-6-22-59/h1-52H
• InChIKey: ZUYDPKJAIAZNBO-UHFFFAOYSA-N
• XLogP: 23.69
• TPSA: 45.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1225.49
LogP ≤ 5	23.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(9-phenylcarbazol-3-yl)-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)pyrimidin-2-yl]carbazole?

The IUPAC name of 3-(9-phenylcarbazol-3-yl)-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)pyrimidin-2-yl]carbazole (CID 118259382) is 3-(9-phenylcarbazol-3-yl)-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)pyrimidin-2-yl]carbazole.

What is the SMILES notation for 3-(9-phenylcarbazol-3-yl)-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)pyrimidin-2-yl]carbazole?

The canonical SMILES for 3-(9-phenylcarbazol-3-yl)-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)pyrimidin-2-yl]carbazole is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cc(-c5ccc6sc7cc8c9ccccc9c9ccccc9c8cc7c6c5)nc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc65)n4)ccc32)cc1.

What is the InChIKey of 3-(9-phenylcarbazol-3-yl)-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)pyrimidin-2-yl]carbazole?

The InChIKey is ZUYDPKJAIAZNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H52N6S/c1-3-19-58(20-4-1)91-77-31-15-11-27-64(77)70-45-53(35-40-81(70)91)55-37-42-83-72(47-55)66-29-13-17-33-79(66)93(83)87-52-76(57-39-44-85-74(49-57)75-50-68-62-25-9-7-23-60(62)61-24-8-10-26-63(61)69(68)51-86(75)95-85)89-88(90-87)94-80-34-18-14-30-67(80)73-48-56(38-43-84(73)94)54-36-41-82-71(46-54)65-28-12-16-32-78(65)92(82)59-21-5-2-6-22-59/h1-52H.

What are the key properties of 3-(9-phenylcarbazol-3-yl)-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)pyrimidin-2-yl]carbazole?

3-(9-phenylcarbazol-3-yl)-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)pyrimidin-2-yl]carbazole has a molecular weight of 1225.49 g/mol, XLogP of 23.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(9-phenylcarbazol-3-yl)-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)pyrimidin-2-yl]carbazole is sourced from PubChem (CID 118259382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).