14-[2-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-6-isocyanophenyl]-18-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene

C50H29N3O2 — CID 140794270

IUPAC14-[2-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-6-isocyanophenyl]-18-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
SMILES[C-]#[N+]c1cccc(-c2ccccc2-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c1-n1c2ccc(C)cc2c2c3c(ccc21)oc1ccccc13
InChIInChI=1S/C50H29N3O2/c1-29-22-24-40-36(28-29)46-41(25-27-44-47(46)34-14-5-9-20-42(34)54-44)53(40)49-32(16-11-17-37(49)51-2)30-12-3-7-18-38(30)52-39-19-8-4-13-31(39)33-23-26-45-48(50(33)52)35-15-6-10-21-43(35)55-45/h3-28H,1H3
InChIKeyRTDYFLDABZKUEE-UHFFFAOYSA-N
MW703.80 g/mol
LogP14.21
Rot. Bonds3

About 14-[2-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-6-isocyanophenyl]-18-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene

14-[2-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-6-isocyanophenyl]-18-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene (PubChem CID 140794270) has the molecular formula C50H29N3O2 and a molecular weight of 703.80 g/mol. Its IUPAC name is 14-[2-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-6-isocyanophenyl]-18-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene.

Molecular Properties

Compound Name14-[2-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-6-isocyanophenyl]-18-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
PubChem CID140794270
Molecular FormulaC50H29N3O2
Molecular Weight703.80 g/mol
Exact Mass703.23
IUPAC Name14-[2-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-6-isocyanophenyl]-18-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
SMILES[C-]#[N+]c1cccc(-c2ccccc2-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c1-n1c2ccc(C)cc2c2c3c(ccc21)oc1ccccc13
InChIInChI=1S/C50H29N3O2/c1-29-22-24-40-36(28-29)46-41(25-27-44-47(46)34-14-5-9-20-42(34)54-44)53(40)49-32(16-11-17-37(49)51-2)30-12-3-7-18-38(30)52-39-19-8-4-13-31(39)33-23-26-45-48(50(33)52)35-15-6-10-21-43(35)55-45/h3-28H,1H3
InChIKeyRTDYFLDABZKUEE-UHFFFAOYSA-N
XLogP14.21
TPSA40.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.80
LogP ≤ 514.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 14-[2-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-6-isocyanophenyl]-18-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene with MolForge

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Related Compounds

12-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-[1]benzofuro[3,2-a]carbazole
CID 140794053
14-[2-(2-carbazol-9-yl-5-isocyanophenyl)phenyl]-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-nonaene
CID 140794108
14-[2-isocyano-6-[4-(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)phenyl]phenyl]-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-nonaene
CID 140794106
9-(2-carbazol-9-yl-6-isocyanophenyl)-12-phenyl-[1]benzofuro[3,2-a]carbazole
CID 153462890
14-[2-(4-carbazol-9-yl-3-isocyanophenyl)phenyl]-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-nonaene
CID 140794267
2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile;2-([1]benzofuro[3,2-a]carbazol-12-yl)-3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyanophenyl]benzonitrile;11-[2-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-4-isocyanophenyl]phenyl]-[1]benzofuro[3,2-b]carbazole;2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-4-isocyanophenyl]benzonitrile
CID 161060600
2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3,6-bis(3,6-dimethylcarbazol-9-yl)-5-isocyanobenzonitrile
CID 156680373
2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-methyl-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile
CID 156680410
2-([1]benzofuro[3,2-a]carbazol-12-yl)-3-(2-carbazol-9-yl-3,5-diisocyanophenyl)benzonitrile
CID 140793907
2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[3-isocyano-2-(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)phenyl]benzonitrile
CID 140794233
2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-isocyanobenzonitrile
CID 153462380
9-[2-(4-dibenzofuran-2-ylphenyl)-6-isocyanophenyl]carbazole
CID 169076323

Frequently Asked Questions

What is the IUPAC name of 14-[2-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-6-isocyanophenyl]-18-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?
The IUPAC name of 14-[2-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-6-isocyanophenyl]-18-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene (CID 140794270) is 14-[2-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-6-isocyanophenyl]-18-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene.
What is the SMILES notation for 14-[2-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-6-isocyanophenyl]-18-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?
The canonical SMILES for 14-[2-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-6-isocyanophenyl]-18-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene is [C-]#[N+]c1cccc(-c2ccccc2-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c1-n1c2ccc(C)cc2c2c3c(ccc21)oc1ccccc13.
What is the InChIKey of 14-[2-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-6-isocyanophenyl]-18-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?
The InChIKey is RTDYFLDABZKUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N3O2/c1-29-22-24-40-36(28-29)46-41(25-27-44-47(46)34-14-5-9-20-42(34)54-44)53(40)49-32(16-11-17-37(49)51-2)30-12-3-7-18-38(30)52-39-19-8-4-13-31(39)33-23-26-45-48(50(33)52)35-15-6-10-21-43(35)55-45/h3-28H,1H3.
What are the key properties of 14-[2-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-6-isocyanophenyl]-18-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?
14-[2-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-6-isocyanophenyl]-18-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene has a molecular weight of 703.80 g/mol, XLogP of 14.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[2-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-6-isocyanophenyl]-18-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene is sourced from PubChem (CID 140794270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).