14-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-28-(disulfanyl)-28-methyl-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;ethane

C48H38N2S2 — CID 142294450

About 14-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-28-(disulfanyl)-28-methyl-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;ethane

14-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-28-(disulfanyl)-28-methyl-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;ethane (PubChem CID 142294450) has the molecular formula C48H38N2S2 and a molecular weight of 706.98 g/mol. Its IUPAC name is 14-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-28-(disulfanyl)-28-methyl-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;ethane.

Molecular Properties

• Compound Name: 14-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-28-(disulfanyl)-28-methyl-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;ethane
• PubChem CID: 142294450
• Molecular Formula: C48H38N2S2
• Molecular Weight: 706.98 g/mol
• Exact Mass: 706.25
• IUPAC Name: 14-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-28-(disulfanyl)-28-methyl-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;ethane
• SMILES: CC.CC1(SS)c2cc3c4c5ccccc5ccc4n(-c4ccc5c(c4)c4ccccc4n5C4=CC=CCC4)c3cc2-c2ccc3ccccc3c21
• InChI: InChI=1S/C46H32N2S2.C2H6/c1-46(50-49)39-26-38-43(27-36(39)35-22-19-29-12-6-8-16-33(29)45(35)46)48(42-23-20-28-11-5-7-15-32(28)44(38)42)31-21-24-41-37(25-31)34-17-9-10-18-40(34)47(41)30-13-3-2-4-14-30;1-2/h2-3,5-13,15-27,49H,4,14H2,1H3;1-2H3
• InChIKey: OKDWAVHCUZJDGL-UHFFFAOYSA-N
• XLogP: 14.24
• TPSA: 9.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.98
LogP ≤ 5	14.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-28-(disulfanyl)-28-methyl-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;ethane?

The IUPAC name of 14-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-28-(disulfanyl)-28-methyl-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;ethane (CID 142294450) is 14-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-28-(disulfanyl)-28-methyl-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;ethane.

What is the SMILES notation for 14-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-28-(disulfanyl)-28-methyl-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;ethane?

The canonical SMILES for 14-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-28-(disulfanyl)-28-methyl-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;ethane is CC.CC1(SS)c2cc3c4c5ccccc5ccc4n(-c4ccc5c(c4)c4ccccc4n5C4=CC=CCC4)c3cc2-c2ccc3ccccc3c21.

What is the InChIKey of 14-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-28-(disulfanyl)-28-methyl-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;ethane?

The InChIKey is OKDWAVHCUZJDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N2S2.C2H6/c1-46(50-49)39-26-38-43(27-36(39)35-22-19-29-12-6-8-16-33(29)45(35)46)48(42-23-20-28-11-5-7-15-32(28)44(38)42)31-21-24-41-37(25-31)34-17-9-10-18-40(34)47(41)30-13-3-2-4-14-30;1-2/h2-3,5-13,15-27,49H,4,14H2,1H3;1-2H3.

What are the key properties of 14-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-28-(disulfanyl)-28-methyl-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;ethane?

14-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-28-(disulfanyl)-28-methyl-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;ethane has a molecular weight of 706.98 g/mol, XLogP of 14.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-28-(disulfanyl)-28-methyl-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;ethane is sourced from PubChem (CID 142294450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).