N,N-diphenyl-4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole]-13'-ylaniline;10'-pyridin-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene];5'-pyridin-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole]

C139H85N9OS2 — CID 158702587

About N,N-diphenyl-4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole]-13'-ylaniline;10'-pyridin-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene];5'-pyridin-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole]

N,N-diphenyl-4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole]-13'-ylaniline;10'-pyridin-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene];5'-pyridin-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole] (PubChem CID 158702587) has the molecular formula C139H85N9OS2 and a molecular weight of 1961.41 g/mol. Its IUPAC name is N,N-diphenyl-4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole]-13'-ylaniline;10'-pyridin-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene];5'-pyridin-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole].

Molecular Properties

• Compound Name: N,N-diphenyl-4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole]-13'-ylaniline;10'-pyridin-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene];5'-pyridin-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole]
• PubChem CID: 158702587
• Molecular Formula: C139H85N9OS2
• Molecular Weight: 1961.41 g/mol
• Exact Mass: 1959.63
• IUPAC Name: N,N-diphenyl-4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole]-13'-ylaniline;10'-pyridin-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene];5'-pyridin-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole]
• SMILES: c1ccc(-n2c3ccccc3c3c4c(ccc32)C2(c3ccccc3S4)c3ccccc3-n3c4ccccc4c4cccc2c43)nc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)C2(c3ccccc3O4)c3ccccc3-n3c4ccccc4c4cccc2c43)nc1.c1ccc(N(c2ccccc2)c2ccc(-n3c4ccccc4c4ccc5c(c43)Sc3ccccc3C53c4ccccc4-n4c5ccccc5c5cccc3c54)cc2)cc1
• InChI: InChI=1S/C55H35N3S.C42H25N3O.C42H25N3S/c1-3-16-36(17-4-1)56(37-18-5-2-6-19-37)38-30-32-39(33-31-38)57-48-26-11-7-21-41(48)43-34-35-47-54(53(43)57)59-51-29-14-10-24-45(51)55(47)44-23-9-13-28-50(44)58-49-27-12-8-20-40(49)42-22-15-25-46(55)52(42)58;1-6-19-35-26(12-1)28-14-11-17-32-41(28)45(35)36-20-7-3-15-30(36)42(32)31-16-4-8-21-38(31)46-39-24-29-27-13-2-5-18-34(27)44(37(29)25-33(39)42)40-22-9-10-23-43-40;1-5-18-33-26(12-1)27-14-11-17-31-40(27)45(33)35-20-7-3-15-29(35)42(31)30-16-4-8-21-37(30)46-41-32(42)23-24-36-39(41)28-13-2-6-19-34(28)44(36)38-22-9-10-25-43-38/h1-35H;2*1-25H
• InChIKey: IHSOMYAIDSLYTE-UHFFFAOYSA-N
• XLogP: 35.03
• TPSA: 67.83 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1961.41
LogP ≤ 5	35.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole]-13'-ylaniline;10'-pyridin-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene];5'-pyridin-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole]?

The IUPAC name of N,N-diphenyl-4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole]-13'-ylaniline;10'-pyridin-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene];5'-pyridin-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole] (CID 158702587) is N,N-diphenyl-4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole]-13'-ylaniline;10'-pyridin-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene];5'-pyridin-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole].

What is the SMILES notation for N,N-diphenyl-4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole]-13'-ylaniline;10'-pyridin-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene];5'-pyridin-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole]?

The canonical SMILES for N,N-diphenyl-4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole]-13'-ylaniline;10'-pyridin-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene];5'-pyridin-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole] is c1ccc(-n2c3ccccc3c3c4c(ccc32)C2(c3ccccc3S4)c3ccccc3-n3c4ccccc4c4cccc2c43)nc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)C2(c3ccccc3O4)c3ccccc3-n3c4ccccc4c4cccc2c43)nc1.c1ccc(N(c2ccccc2)c2ccc(-n3c4ccccc4c4ccc5c(c43)Sc3ccccc3C53c4ccccc4-n4c5ccccc5c5cccc3c54)cc2)cc1.

What is the InChIKey of N,N-diphenyl-4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole]-13'-ylaniline;10'-pyridin-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene];5'-pyridin-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole]?

The InChIKey is IHSOMYAIDSLYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35N3S.C42H25N3O.C42H25N3S/c1-3-16-36(17-4-1)56(37-18-5-2-6-19-37)38-30-32-39(33-31-38)57-48-26-11-7-21-41(48)43-34-35-47-54(53(43)57)59-51-29-14-10-24-45(51)55(47)44-23-9-13-28-50(44)58-49-27-12-8-20-40(49)42-22-15-25-46(55)52(42)58;1-6-19-35-26(12-1)28-14-11-17-32-41(28)45(35)36-20-7-3-15-30(36)42(32)31-16-4-8-21-38(31)46-39-24-29-27-13-2-5-18-34(27)44(37(29)25-33(39)42)40-22-9-10-23-43-40;1-5-18-33-26(12-1)27-14-11-17-31-40(27)45(33)35-20-7-3-15-29(35)42(31)30-16-4-8-21-37(30)46-41-32(42)23-24-36-39(41)28-13-2-6-19-34(28)44(36)38-22-9-10-25-43-38/h1-35H;2*1-25H.

What are the key properties of N,N-diphenyl-4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole]-13'-ylaniline;10'-pyridin-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene];5'-pyridin-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole]?

N,N-diphenyl-4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole]-13'-ylaniline;10'-pyridin-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene];5'-pyridin-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole] has a molecular weight of 1961.41 g/mol, XLogP of 35.03, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diphenyl-4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole]-13'-ylaniline;10'-pyridin-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene];5'-pyridin-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole] is sourced from PubChem (CID 158702587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).