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)hexa-1,3,5-trienyl]-4-dibenzothiophen-2-yl-N-[3-(1,1-dimethyl-3-methylideneinden-2-ylidene)prop-1-en-2-yl]aniline

C57H42N2S — CID 123805242

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)hexa-1,3,5-trienyl]-4-dibenzothiophen-2-yl-N-[3-(1,1-dimethyl-3-methylideneinden-2-ylidene)prop-1-en-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)hexa-1,3,5-trienyl]-4-dibenzothiophen-2-yl-N-[3-(1,1-dimethyl-3-methylideneinden-2-ylidene)prop-1-en-2-yl]aniline (PubChem CID 123805242) has the molecular formula C57H42N2S and a molecular weight of 787.04 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)hexa-1,3,5-trienyl]-4-dibenzothiophen-2-yl-N-[3-(1,1-dimethyl-3-methylideneinden-2-ylidene)prop-1-en-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)hexa-1,3,5-trienyl]-4-dibenzothiophen-2-yl-N-[3-(1,1-dimethyl-3-methylideneinden-2-ylidene)prop-1-en-2-yl]aniline
• PubChem CID: 123805242
• Molecular Formula: C57H42N2S
• Molecular Weight: 787.04 g/mol
• Exact Mass: 786.31
• 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)hexa-1,3,5-trienyl]-4-dibenzothiophen-2-yl-N-[3-(1,1-dimethyl-3-methylideneinden-2-ylidene)prop-1-en-2-yl]aniline
• SMILES: C=CC(=CC=CN(C(=C)C=C1C(=C)c2ccccc2C1(C)C)c1ccc(-c2ccc3sc4ccccc4c3c2)cc1)c1cc2c3ccccc3n3c4ccccc4c(c1)c23
• InChI: InChI=1S/C57H42N2S/c1-6-38(41-34-48-44-18-8-12-22-52(44)59-53-23-13-9-19-45(53)49(35-41)56(48)59)16-15-31-58(36(2)32-51-37(3)43-17-7-11-21-50(43)57(51,4)5)42-28-25-39(26-29-42)40-27-30-55-47(33-40)46-20-10-14-24-54(46)60-55/h6-35H,1-3H2,4-5H3
• InChIKey: ATKDWMDHGZIQRZ-UHFFFAOYSA-N
• XLogP: 15.91
• TPSA: 7.65 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.04
LogP ≤ 5	15.91
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)hexa-1,3,5-trienyl]-4-dibenzothiophen-2-yl-N-[3-(1,1-dimethyl-3-methylideneinden-2-ylidene)prop-1-en-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)hexa-1,3,5-trienyl]-4-dibenzothiophen-2-yl-N-[3-(1,1-dimethyl-3-methylideneinden-2-ylidene)prop-1-en-2-yl]aniline (CID 123805242) 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)hexa-1,3,5-trienyl]-4-dibenzothiophen-2-yl-N-[3-(1,1-dimethyl-3-methylideneinden-2-ylidene)prop-1-en-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)hexa-1,3,5-trienyl]-4-dibenzothiophen-2-yl-N-[3-(1,1-dimethyl-3-methylideneinden-2-ylidene)prop-1-en-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)hexa-1,3,5-trienyl]-4-dibenzothiophen-2-yl-N-[3-(1,1-dimethyl-3-methylideneinden-2-ylidene)prop-1-en-2-yl]aniline is C=CC(=CC=CN(C(=C)C=C1C(=C)c2ccccc2C1(C)C)c1ccc(-c2ccc3sc4ccccc4c3c2)cc1)c1cc2c3ccccc3n3c4ccccc4c(c1)c23.

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)hexa-1,3,5-trienyl]-4-dibenzothiophen-2-yl-N-[3-(1,1-dimethyl-3-methylideneinden-2-ylidene)prop-1-en-2-yl]aniline?

The InChIKey is ATKDWMDHGZIQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H42N2S/c1-6-38(41-34-48-44-18-8-12-22-52(44)59-53-23-13-9-19-45(53)49(35-41)56(48)59)16-15-31-58(36(2)32-51-37(3)43-17-7-11-21-50(43)57(51,4)5)42-28-25-39(26-29-42)40-27-30-55-47(33-40)46-20-10-14-24-54(46)60-55/h6-35H,1-3H2,4-5H3.

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)hexa-1,3,5-trienyl]-4-dibenzothiophen-2-yl-N-[3-(1,1-dimethyl-3-methylideneinden-2-ylidene)prop-1-en-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)hexa-1,3,5-trienyl]-4-dibenzothiophen-2-yl-N-[3-(1,1-dimethyl-3-methylideneinden-2-ylidene)prop-1-en-2-yl]aniline has a molecular weight of 787.04 g/mol, XLogP of 15.91, 8 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)hexa-1,3,5-trienyl]-4-dibenzothiophen-2-yl-N-[3-(1,1-dimethyl-3-methylideneinden-2-ylidene)prop-1-en-2-yl]aniline is sourced from PubChem (CID 123805242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).