7-dibenzothiophen-3-yl-24,24-dimethyl-18-(9-naphthalen-1-ylcarbazol-4-yl)-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene

C61H41N3S — CID 170652093

About 7-dibenzothiophen-3-yl-24,24-dimethyl-18-(9-naphthalen-1-ylcarbazol-4-yl)-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene

7-dibenzothiophen-3-yl-24,24-dimethyl-18-(9-naphthalen-1-ylcarbazol-4-yl)-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene (PubChem CID 170652093) has the molecular formula C61H41N3S and a molecular weight of 848.09 g/mol. Its IUPAC name is 7-dibenzothiophen-3-yl-24,24-dimethyl-18-(9-naphthalen-1-ylcarbazol-4-yl)-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene.

Molecular Properties

• Compound Name: 7-dibenzothiophen-3-yl-24,24-dimethyl-18-(9-naphthalen-1-ylcarbazol-4-yl)-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene
• PubChem CID: 170652093
• Molecular Formula: C61H41N3S
• Molecular Weight: 848.09 g/mol
• Exact Mass: 847.30
• IUPAC Name: 7-dibenzothiophen-3-yl-24,24-dimethyl-18-(9-naphthalen-1-ylcarbazol-4-yl)-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene
• SMILES: CC1(C)c2ccc3cc2-c2cc(ccc21)N(c1cccc2c1c1ccccc1n2-c1cccc2ccccc12)c1cccc(c1)-c1cccc(c1)N3c1ccc2c(c1)sc1ccccc12
• InChI: InChI=1S/C61H41N3S/c1-61(2)52-31-28-43-35-50(52)51-36-44(29-32-53(51)61)63(56-24-12-25-57-60(56)49-21-5-7-22-55(49)64(57)54-23-11-14-38-13-3-4-19-46(38)54)42-18-10-16-40(34-42)39-15-9-17-41(33-39)62(43)45-27-30-48-47-20-6-8-26-58(47)65-59(48)37-45/h3-37H,1-2H3
• InChIKey: IOBOHSDQNCTZNK-UHFFFAOYSA-N
• XLogP: 17.53
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.09
LogP ≤ 5	17.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-dibenzothiophen-3-yl-24,24-dimethyl-18-(9-naphthalen-1-ylcarbazol-4-yl)-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene?

The IUPAC name of 7-dibenzothiophen-3-yl-24,24-dimethyl-18-(9-naphthalen-1-ylcarbazol-4-yl)-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene (CID 170652093) is 7-dibenzothiophen-3-yl-24,24-dimethyl-18-(9-naphthalen-1-ylcarbazol-4-yl)-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene.

What is the SMILES notation for 7-dibenzothiophen-3-yl-24,24-dimethyl-18-(9-naphthalen-1-ylcarbazol-4-yl)-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene?

The canonical SMILES for 7-dibenzothiophen-3-yl-24,24-dimethyl-18-(9-naphthalen-1-ylcarbazol-4-yl)-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene is CC1(C)c2ccc3cc2-c2cc(ccc21)N(c1cccc2c1c1ccccc1n2-c1cccc2ccccc12)c1cccc(c1)-c1cccc(c1)N3c1ccc2c(c1)sc1ccccc12.

What is the InChIKey of 7-dibenzothiophen-3-yl-24,24-dimethyl-18-(9-naphthalen-1-ylcarbazol-4-yl)-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene?

The InChIKey is IOBOHSDQNCTZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H41N3S/c1-61(2)52-31-28-43-35-50(52)51-36-44(29-32-53(51)61)63(56-24-12-25-57-60(56)49-21-5-7-22-55(49)64(57)54-23-11-14-38-13-3-4-19-46(38)54)42-18-10-16-40(34-42)39-15-9-17-41(33-39)62(43)45-27-30-48-47-20-6-8-26-58(47)65-59(48)37-45/h3-37H,1-2H3.

What are the key properties of 7-dibenzothiophen-3-yl-24,24-dimethyl-18-(9-naphthalen-1-ylcarbazol-4-yl)-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene?

7-dibenzothiophen-3-yl-24,24-dimethyl-18-(9-naphthalen-1-ylcarbazol-4-yl)-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene has a molecular weight of 848.09 g/mol, XLogP of 17.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-dibenzothiophen-3-yl-24,24-dimethyl-18-(9-naphthalen-1-ylcarbazol-4-yl)-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene is sourced from PubChem (CID 170652093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).