N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-4-dibenzothiophen-2-yl-N-[(3Z,7Z,11Z)-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]aniline

C60H44N2S — CID 118188015

About N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-4-dibenzothiophen-2-yl-N-[(3Z,7Z,11Z)-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]aniline

N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-4-dibenzothiophen-2-yl-N-[(3Z,7Z,11Z)-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]aniline (PubChem CID 118188015) has the molecular formula C60H44N2S and a molecular weight of 825.09 g/mol. Its IUPAC name is N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-4-dibenzothiophen-2-yl-N-[(3Z,7Z,11Z)-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]aniline.

Molecular Properties

• Compound Name: N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-4-dibenzothiophen-2-yl-N-[(3Z,7Z,11Z)-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]aniline
• PubChem CID: 118188015
• Molecular Formula: C60H44N2S
• Molecular Weight: 825.09 g/mol
• Exact Mass: 824.32
• IUPAC Name: N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-4-dibenzothiophen-2-yl-N-[(3Z,7Z,11Z)-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]aniline
• SMILES: C=C/C=C\C(=C)C(=C)/C=C\C(=C)C(=C)/C=C\C(=C)N(c1ccc(-c2ccc3sc4ccccc4c3c2)cc1)c1ccc(-c2cc3c4ccccc4n4c5ccccc5c(c2)c34)cc1
• InChI: InChI=1S/C60H44N2S/c1-7-8-15-39(2)40(3)22-23-41(4)42(5)24-25-43(6)61(48-31-26-44(27-32-48)46-30-35-59-53(36-46)52-18-11-14-21-58(52)63-59)49-33-28-45(29-34-49)47-37-54-50-16-9-12-19-56(50)62-57-20-13-10-17-51(57)55(38-47)60(54)62/h7-38H,1-6H2/b15-8-,23-22-,25-24-
• InChIKey: GWBXMQMIGGNUAR-ICMXSMTPSA-N
• XLogP: 17.27
• TPSA: 7.65 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.09
LogP ≤ 5	17.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-4-dibenzothiophen-2-yl-N-[(3Z,7Z,11Z)-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]aniline?

The IUPAC name of N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-4-dibenzothiophen-2-yl-N-[(3Z,7Z,11Z)-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]aniline (CID 118188015) is N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-4-dibenzothiophen-2-yl-N-[(3Z,7Z,11Z)-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]aniline.

What is the SMILES notation for N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-4-dibenzothiophen-2-yl-N-[(3Z,7Z,11Z)-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]aniline?

The canonical SMILES for N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-4-dibenzothiophen-2-yl-N-[(3Z,7Z,11Z)-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]aniline is C=C/C=C\C(=C)C(=C)/C=C\C(=C)C(=C)/C=C\C(=C)N(c1ccc(-c2ccc3sc4ccccc4c3c2)cc1)c1ccc(-c2cc3c4ccccc4n4c5ccccc5c(c2)c34)cc1.

What is the InChIKey of N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-4-dibenzothiophen-2-yl-N-[(3Z,7Z,11Z)-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]aniline?

The InChIKey is GWBXMQMIGGNUAR-ICMXSMTPSA-N. The full InChI is InChI=1S/C60H44N2S/c1-7-8-15-39(2)40(3)22-23-41(4)42(5)24-25-43(6)61(48-31-26-44(27-32-48)46-30-35-59-53(36-46)52-18-11-14-21-58(52)63-59)49-33-28-45(29-34-49)47-37-54-50-16-9-12-19-56(50)62-57-20-13-10-17-51(57)55(38-47)60(54)62/h7-38H,1-6H2/b15-8-,23-22-,25-24-.

What are the key properties of N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-4-dibenzothiophen-2-yl-N-[(3Z,7Z,11Z)-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]aniline?

N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-4-dibenzothiophen-2-yl-N-[(3Z,7Z,11Z)-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]aniline has a molecular weight of 825.09 g/mol, XLogP of 17.27, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-4-dibenzothiophen-2-yl-N-[(3Z,7Z,11Z)-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]aniline is sourced from PubChem (CID 118188015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).