Question 1

What is the IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,6,10,12,15,16,18-nonadeuterio-11-[2,3,4,6-tetradeuterio-5-(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-2,4,6,9,11,13(21),14(19),15,17-nonaen-17-yl]carbazole?

Accepted Answer

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,6,10,12,15,16,18-nonadeuterio-11-[2,3,4,6-tetradeuterio-5-(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-2,4,6,9,11,13(21),14(19),15,17-nonaen-17-yl]carbazole (CID 177105096) is 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,6,10,12,15,16,18-nonadeuterio-11-[2,3,4,6-tetradeuterio-5-(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-2,4,6,9,11,13(21),14(19),15,17-nonaen-17-yl]carbazole.

Question 2

What is the SMILES notation for 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,6,10,12,15,16,18-nonadeuterio-11-[2,3,4,6-tetradeuterio-5-(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-2,4,6,9,11,13(21),14(19),15,17-nonaen-17-yl]carbazole?

Accepted Answer

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,6,10,12,15,16,18-nonadeuterio-11-[2,3,4,6-tetradeuterio-5-(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-2,4,6,9,11,13(21),14(19),15,17-nonaen-17-yl]carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])Oc1c([2H])c(-c3c([2H])c([2H])c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c3[2H])c([2H])c3c1B2Sc1c([2H])c(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c42)c([2H])c([2H])c1-3.

Question 3

What is the InChIKey of 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,6,10,12,15,16,18-nonadeuterio-11-[2,3,4,6-tetradeuterio-5-(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-2,4,6,9,11,13(21),14(19),15,17-nonaen-17-yl]carbazole?

Accepted Answer

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

Question 4

What are the key properties of 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,6,10,12,15,16,18-nonadeuterio-11-[2,3,4,6-tetradeuterio-5-(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-2,4,6,9,11,13(21),14(19),15,17-nonaen-17-yl]carbazole?

Accepted Answer

1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,6,10,12,15,16,18-nonadeuterio-11-[2,3,4,6-tetradeuterio-5-(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-2,4,6,9,11,13(21),14(19),15,17-nonaen-17-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.

Question 5

Where does this data come from?

Accepted Answer

All data for 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,6,10,12,15,16,18-nonadeuterio-11-[2,3,4,6-tetradeuterio-5-(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-2,4,6,9,11,13(21),14(19),15,17-nonaen-17-yl]carbazole is sourced from PubChem (CID 177105096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,6,10,12,15,16,18-nonadeuterio-11-[2,3,4,6-tetradeuterio-5-(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-2,4,6,9,11,13(21),14(19),15,17-nonaen-17-yl]carbazole
PubChem CID	177105096
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-[3,4,5,6,10,12,15,16,18-nonadeuterio-11-[2,3,4,6-tetradeuterio-5-(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-2,4,6,9,11,13(21),14(19),15,17-nonaen-17-yl]carbazole
SMILES	[2H]c1c([2H])c([2H])c2c(c1[2H])Oc1c([2H])c(-c3c([2H])c([2H])c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c3[2H])c([2H])c3c1B2Sc1c([2H])c(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c42)c([2H])c([2H])c1-3
InChI	InChI=1S/C48H29BN2OS/c1-6-19-41-34(14-1)35-15-2-7-20-42(35)50(41)32-13-11-12-30(26-32)31-27-39-38-25-24-33(51-43-21-8-3-16-36(43)37-17-4-9-22-44(37)51)29-47(38)53-49-40-18-5-10-23-45(40)52-46(28-31)48(39)49/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	DEWVTTKRYFTYTF-UPNHRCBVSA-N
XLogP	11.53
TPSA	19.09 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	3
Heavy Atoms	53
Complexity	—

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

1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,6,10,12,15,16,18-nonadeuterio-11-[2,3,4,6-tetradeuterio-5-(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-2,4,6,9,11,13(21),14(19),15,17-nonaen-17-yl]carbazole

About 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,6,10,12,15,16,18-nonadeuterio-11-[2,3,4,6-tetradeuterio-5-(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-2,4,6,9,11,13(21),14(19),15,17-nonaen-17-yl]carbazole

Molecular Properties

Lipinski Rule of Five

Computed Properties (RDKit)

Analyze 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,6,10,12,15,16,18-nonadeuterio-11-[2,3,4,6-tetradeuterio-5-(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-2,4,6,9,11,13(21),14(19),15,17-nonaen-17-yl]carbazole with MolForge

Related Compounds

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