4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N-[4-(6-carbazol-9-ylhexa-1,3,5-trien-3-yl)cyclohexa-2,4-dien-1-yl]-N-[3-(1,1-dimethyl-3-methylideneinden-2-ylidene)prop-1-en-2-yl]aniline

C63H49N3 — CID 123527882

About 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N-[4-(6-carbazol-9-ylhexa-1,3,5-trien-3-yl)cyclohexa-2,4-dien-1-yl]-N-[3-(1,1-dimethyl-3-methylideneinden-2-ylidene)prop-1-en-2-yl]aniline

4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N-[4-(6-carbazol-9-ylhexa-1,3,5-trien-3-yl)cyclohexa-2,4-dien-1-yl]-N-[3-(1,1-dimethyl-3-methylideneinden-2-ylidene)prop-1-en-2-yl]aniline (PubChem CID 123527882) has the molecular formula C63H49N3 and a molecular weight of 848.11 g/mol. Its IUPAC name is 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N-[4-(6-carbazol-9-ylhexa-1,3,5-trien-3-yl)cyclohexa-2,4-dien-1-yl]-N-[3-(1,1-dimethyl-3-methylideneinden-2-ylidene)prop-1-en-2-yl]aniline.

Molecular Properties

• Compound Name: 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N-[4-(6-carbazol-9-ylhexa-1,3,5-trien-3-yl)cyclohexa-2,4-dien-1-yl]-N-[3-(1,1-dimethyl-3-methylideneinden-2-ylidene)prop-1-en-2-yl]aniline
• PubChem CID: 123527882
• Molecular Formula: C63H49N3
• Molecular Weight: 848.11 g/mol
• Exact Mass: 847.39
• IUPAC Name: 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N-[4-(6-carbazol-9-ylhexa-1,3,5-trien-3-yl)cyclohexa-2,4-dien-1-yl]-N-[3-(1,1-dimethyl-3-methylideneinden-2-ylidene)prop-1-en-2-yl]aniline
• SMILES: C=CC(=CC=Cn1c2ccccc2c2ccccc21)C1=CCC(N(C(=C)C=C2C(=C)c3ccccc3C2(C)C)c2ccc(-c3ccc4c(c3)c3cccc5c6ccccc6n4c53)cc2)C=C1
• InChI: InChI=1S/C63H49N3/c1-6-43(17-16-38-64-58-25-12-8-19-50(58)51-20-9-13-26-59(51)64)44-28-33-47(34-29-44)65(41(2)39-57-42(3)49-18-7-11-24-56(49)63(57,4)5)48-35-30-45(31-36-48)46-32-37-61-55(40-46)54-23-15-22-53-52-21-10-14-27-60(52)66(61)62(53)54/h6-33,35-40,47H,1-3,34H2,4-5H3
• InChIKey: CTAWDHSSSKIVMG-UHFFFAOYSA-N
• XLogP: 16.40
• TPSA: 12.58 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.11
LogP ≤ 5	16.40
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 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N-[4-(6-carbazol-9-ylhexa-1,3,5-trien-3-yl)cyclohexa-2,4-dien-1-yl]-N-[3-(1,1-dimethyl-3-methylideneinden-2-ylidene)prop-1-en-2-yl]aniline?

The IUPAC name of 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N-[4-(6-carbazol-9-ylhexa-1,3,5-trien-3-yl)cyclohexa-2,4-dien-1-yl]-N-[3-(1,1-dimethyl-3-methylideneinden-2-ylidene)prop-1-en-2-yl]aniline (CID 123527882) is 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N-[4-(6-carbazol-9-ylhexa-1,3,5-trien-3-yl)cyclohexa-2,4-dien-1-yl]-N-[3-(1,1-dimethyl-3-methylideneinden-2-ylidene)prop-1-en-2-yl]aniline.

What is the SMILES notation for 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N-[4-(6-carbazol-9-ylhexa-1,3,5-trien-3-yl)cyclohexa-2,4-dien-1-yl]-N-[3-(1,1-dimethyl-3-methylideneinden-2-ylidene)prop-1-en-2-yl]aniline?

The canonical SMILES for 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N-[4-(6-carbazol-9-ylhexa-1,3,5-trien-3-yl)cyclohexa-2,4-dien-1-yl]-N-[3-(1,1-dimethyl-3-methylideneinden-2-ylidene)prop-1-en-2-yl]aniline is C=CC(=CC=Cn1c2ccccc2c2ccccc21)C1=CCC(N(C(=C)C=C2C(=C)c3ccccc3C2(C)C)c2ccc(-c3ccc4c(c3)c3cccc5c6ccccc6n4c53)cc2)C=C1.

What is the InChIKey of 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N-[4-(6-carbazol-9-ylhexa-1,3,5-trien-3-yl)cyclohexa-2,4-dien-1-yl]-N-[3-(1,1-dimethyl-3-methylideneinden-2-ylidene)prop-1-en-2-yl]aniline?

The InChIKey is CTAWDHSSSKIVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H49N3/c1-6-43(17-16-38-64-58-25-12-8-19-50(58)51-20-9-13-26-59(51)64)44-28-33-47(34-29-44)65(41(2)39-57-42(3)49-18-7-11-24-56(49)63(57,4)5)48-35-30-45(31-36-48)46-32-37-61-55(40-46)54-23-15-22-53-52-21-10-14-27-60(52)66(61)62(53)54/h6-33,35-40,47H,1-3,34H2,4-5H3.

What are the key properties of 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N-[4-(6-carbazol-9-ylhexa-1,3,5-trien-3-yl)cyclohexa-2,4-dien-1-yl]-N-[3-(1,1-dimethyl-3-methylideneinden-2-ylidene)prop-1-en-2-yl]aniline?

4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N-[4-(6-carbazol-9-ylhexa-1,3,5-trien-3-yl)cyclohexa-2,4-dien-1-yl]-N-[3-(1,1-dimethyl-3-methylideneinden-2-ylidene)prop-1-en-2-yl]aniline has a molecular weight of 848.11 g/mol, XLogP of 16.40, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N-[4-(6-carbazol-9-ylhexa-1,3,5-trien-3-yl)cyclohexa-2,4-dien-1-yl]-N-[3-(1,1-dimethyl-3-methylideneinden-2-ylidene)prop-1-en-2-yl]aniline is sourced from PubChem (CID 123527882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).