1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,6,10,12,15,16,17,18-nonadeuterio-11-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-5-yl]carbazole

C48H29BN2OS — CID 177104411

About 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,6,10,12,15,16,17,18-nonadeuterio-11-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-5-yl]carbazole

1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,6,10,12,15,16,17,18-nonadeuterio-11-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-5-yl]carbazole (PubChem CID 177104411) has the molecular formula C48H29BN2OS and a molecular weight of 721.83 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,6,10,12,15,16,17,18-nonadeuterio-11-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-5-yl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,6,10,12,15,16,17,18-nonadeuterio-11-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-5-yl]carbazole
• PubChem CID: 177104411
• Molecular Formula: C48H29BN2OS
• Molecular Weight: 721.83 g/mol
• Exact Mass: 721.39
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,6,10,12,15,16,17,18-nonadeuterio-11-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-5-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])SB1c3c([2H])c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c3Oc3c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c-2c31
• InChI: InChI=1S/C48H29BN2OS/c1-7-19-40(51-43-22-10-4-16-35(43)36-17-5-11-23-44(36)51)32(13-1)30-27-38-37-18-6-12-24-47(37)53-49-39-26-25-31(29-45(39)52-46(28-30)48(38)49)50-41-20-8-2-14-33(41)34-15-3-9-21-42(34)50/h1-29H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D
• InChIKey: DDQMMSBAGBRONO-UPNHRCBVSA-N
• XLogP: 11.53
• TPSA: 19.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.83
LogP ≤ 5	11.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,6,10,12,15,16,17,18-nonadeuterio-11-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-5-yl]carbazole?

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,6,10,12,15,16,17,18-nonadeuterio-11-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-5-yl]carbazole (CID 177104411) is 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,6,10,12,15,16,17,18-nonadeuterio-11-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-5-yl]carbazole.

What is the SMILES notation for 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,6,10,12,15,16,17,18-nonadeuterio-11-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-5-yl]carbazole?

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,6,10,12,15,16,17,18-nonadeuterio-11-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-5-yl]carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])SB1c3c([2H])c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c3Oc3c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c-2c31.

What is the InChIKey of 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,6,10,12,15,16,17,18-nonadeuterio-11-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-5-yl]carbazole?

The InChIKey is DDQMMSBAGBRONO-UPNHRCBVSA-N. The full InChI is InChI=1S/C48H29BN2OS/c1-7-19-40(51-43-22-10-4-16-35(43)36-17-5-11-23-44(36)51)32(13-1)30-27-38-37-18-6-12-24-47(37)53-49-39-26-25-31(29-45(39)52-46(28-30)48(38)49)50-41-20-8-2-14-33(41)34-15-3-9-21-42(34)50/h1-29H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D.

What are the key properties of 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,6,10,12,15,16,17,18-nonadeuterio-11-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-5-yl]carbazole?

1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,6,10,12,15,16,17,18-nonadeuterio-11-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-5-yl]carbazole has a molecular weight of 721.83 g/mol, XLogP of 11.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,6,10,12,15,16,17,18-nonadeuterio-11-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-5-yl]carbazole is sourced from PubChem (CID 177104411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).