2-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(2-carbazol-9-ylphenyl)benzonitrile;5-[3-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]-[1]benzofuro[3,2-c]carbazole;2-(2-carbazol-9-ylphenyl)-6-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile — IUPAC name, SMILES, InChIKey & properties

Name: 2-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(2-carbazol-9-ylphenyl)benzonitrile;5-[3-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]-[1]benzofuro[3,2-c]carbazole;2-(2-carbazol-9-ylphenyl)-6-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(2-carbazol-9-ylphenyl)benzonitrile;5-[3-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]-[1]benzofuro[3,2-c]carbazole;2-(2-carbazol-9-ylphenyl)-6-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile

2-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(2-carbazol-9-ylphenyl)benzonitrile;5-[3-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]-[1]benzofuro[3,2-c]carbazole;2-(2-carbazol-9-ylphenyl)-6-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile (PubChem CID 161133978) has the molecular formula C129H75N9O3 and a molecular weight of 1799.08 g/mol. Its IUPAC name is 2-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(2-carbazol-9-ylphenyl)benzonitrile;5-[3-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]-[1]benzofuro[3,2-c]carbazole;2-(2-carbazol-9-ylphenyl)-6-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile.

Molecular Properties

Compound Name	2-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(2-carbazol-9-ylphenyl)benzonitrile;5-[3-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]-[1]benzofuro[3,2-c]carbazole;2-(2-carbazol-9-ylphenyl)-6-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile
PubChem CID	161133978
Molecular Formula	C129H75N9O3
Molecular Weight	1799.08 g/mol
Exact Mass	1797.60
IUPAC Name	2-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(2-carbazol-9-ylphenyl)benzonitrile;5-[3-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]-[1]benzofuro[3,2-c]carbazole;2-(2-carbazol-9-ylphenyl)-6-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile
SMILES	N#Cc1c(-c2ccccc2-n2c3ccccc3c3ccccc32)cccc1-n1c2ccccc2c2c3c(ccc21)oc1ccccc13.N#Cc1ccc(-c2ccccc2-n2c3ccccc3c3ccccc32)cc1-n1c2ccccc2c2cc3oc4ccccc4c3cc21.[C-]#[N+]c1ccc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)cc1-c1ccccc1-n1c2ccccc2c2ccccc21
InChI	InChI=1S/3C43H25N3O/c1-44-35-24-22-27(45-39-20-10-5-16-33(39)42-40(45)25-23-32-31-15-6-11-21-41(31)47-43(32)42)26-34(35)30-14-4-9-19-38(30)46-36-17-7-2-12-28(36)29-13-3-8-18-37(29)46;44-26-33-27(28-12-1-6-18-34(28)45-35-19-7-2-13-29(35)30-14-3-8-20-36(30)45)17-11-22-38(33)46-37-21-9-4-15-31(37)42-39(46)24-25-41-43(42)32-16-5-10-23-40(32)47-41;44-26-28-22-21-27(29-11-1-6-16-36(29)45-37-17-7-2-12-30(37)31-13-3-8-18-38(31)45)23-40(28)46-39-19-9-4-14-32(39)34-25-43-35(24-41(34)46)33-15-5-10-20-42(33)47-43/h2-26H;2*1-25H
InChIKey	UMOAUXLOYYWNOS-UHFFFAOYSA-N
XLogP	34.64
TPSA	120.94 Å²
H-Bond Donors
H-Bond Acceptors	11
Rotatable Bonds	9
Heavy Atoms	141
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1799.08
LogP ≤ 5	34.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(2-carbazol-9-ylphenyl)benzonitrile;5-[3-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]-[1]benzofuro[3,2-c]carbazole;2-(2-carbazol-9-ylphenyl)-6-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(2-carbazol-9-ylphenyl)benzonitrile;5-[3-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]-[1]benzofuro[3,2-c]carbazole;2-(2-carbazol-9-ylphenyl)-6-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile?

The IUPAC name of 2-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(2-carbazol-9-ylphenyl)benzonitrile;5-[3-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]-[1]benzofuro[3,2-c]carbazole;2-(2-carbazol-9-ylphenyl)-6-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile (CID 161133978) is 2-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(2-carbazol-9-ylphenyl)benzonitrile;5-[3-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]-[1]benzofuro[3,2-c]carbazole;2-(2-carbazol-9-ylphenyl)-6-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile.

What is the SMILES notation for 2-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(2-carbazol-9-ylphenyl)benzonitrile;5-[3-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]-[1]benzofuro[3,2-c]carbazole;2-(2-carbazol-9-ylphenyl)-6-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile?

The canonical SMILES for 2-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(2-carbazol-9-ylphenyl)benzonitrile;5-[3-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]-[1]benzofuro[3,2-c]carbazole;2-(2-carbazol-9-ylphenyl)-6-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile is N#Cc1c(-c2ccccc2-n2c3ccccc3c3ccccc32)cccc1-n1c2ccccc2c2c3c(ccc21)oc1ccccc13.N#Cc1ccc(-c2ccccc2-n2c3ccccc3c3ccccc32)cc1-n1c2ccccc2c2cc3oc4ccccc4c3cc21.[C-]#[N+]c1ccc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)cc1-c1ccccc1-n1c2ccccc2c2ccccc21.

What is the InChIKey of 2-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(2-carbazol-9-ylphenyl)benzonitrile;5-[3-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]-[1]benzofuro[3,2-c]carbazole;2-(2-carbazol-9-ylphenyl)-6-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile?

The InChIKey is UMOAUXLOYYWNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/3C43H25N3O/c1-44-35-24-22-27(45-39-20-10-5-16-33(39)42-40(45)25-23-32-31-15-6-11-21-41(31)47-43(32)42)26-34(35)30-14-4-9-19-38(30)46-36-17-7-2-12-28(36)29-13-3-8-18-37(29)46;44-26-33-27(28-12-1-6-18-34(28)45-35-19-7-2-13-29(35)30-14-3-8-20-36(30)45)17-11-22-38(33)46-37-21-9-4-15-31(37)42-39(46)24-25-41-43(42)32-16-5-10-23-40(32)47-41;44-26-28-22-21-27(29-11-1-6-16-36(29)45-37-17-7-2-12-30(37)31-13-3-8-18-38(31)45)23-40(28)46-39-19-9-4-14-32(39)34-25-43-35(24-41(34)46)33-15-5-10-20-42(33)47-43/h2-26H;2*1-25H.

What are the key properties of 2-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(2-carbazol-9-ylphenyl)benzonitrile;5-[3-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]-[1]benzofuro[3,2-c]carbazole;2-(2-carbazol-9-ylphenyl)-6-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile?

Where does this data come from?

All data for 2-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(2-carbazol-9-ylphenyl)benzonitrile;5-[3-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]-[1]benzofuro[3,2-c]carbazole;2-(2-carbazol-9-ylphenyl)-6-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile is sourced from PubChem (CID 161133978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).