5-isocyano-14-[8-(3-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

C44H22N4OS — CID 140823109

IUPAC5-isocyano-14-[8-(3-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
SMILES[C-]#[N+]c1ccc2sc3ccc4c(c5ccccc5n4-c4ccc5oc6ccc(-n7c8ccccc8c8cc([N+]#[C-])ccc87)cc6c5c4)c3c2c1
InChIInChI=1S/C44H22N4OS/c1-45-25-11-15-37-31(21-25)29-7-3-5-9-35(29)47(37)27-13-17-39-32(23-27)33-24-28(14-18-40(33)49-39)48-36-10-6-4-8-30(36)43-38(48)16-20-42-44(43)34-22-26(46-2)12-19-41(34)50-42/h3-24H
InChIKeyGYGLRYGGXWAMKF-UHFFFAOYSA-N
MW654.75 g/mol
LogP13.25
Rot. Bonds2

About 5-isocyano-14-[8-(3-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

5-isocyano-14-[8-(3-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (PubChem CID 140823109) has the molecular formula C44H22N4OS and a molecular weight of 654.75 g/mol. Its IUPAC name is 5-isocyano-14-[8-(3-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.

Molecular Properties

Compound Name5-isocyano-14-[8-(3-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
PubChem CID140823109
Molecular FormulaC44H22N4OS
Molecular Weight654.75 g/mol
Exact Mass654.15
IUPAC Name5-isocyano-14-[8-(3-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
SMILES[C-]#[N+]c1ccc2sc3ccc4c(c5ccccc5n4-c4ccc5oc6ccc(-n7c8ccccc8c8cc([N+]#[C-])ccc87)cc6c5c4)c3c2c1
InChIInChI=1S/C44H22N4OS/c1-45-25-11-15-37-31(21-25)29-7-3-5-9-35(29)47(37)27-13-17-39-32(23-27)33-24-28(14-18-40(33)49-39)48-36-10-6-4-8-30(36)43-38(48)16-20-42-44(43)34-22-26(46-2)12-19-41(34)50-42/h3-24H
InChIKeyGYGLRYGGXWAMKF-UHFFFAOYSA-N
XLogP13.25
TPSA31.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.75
LogP ≤ 513.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-isocyano-5-[8-(3-isocyanocarbazol-9-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-c]carbazole
CID 140822889
3-[3-(8-carbazol-9-yldibenzofuran-2-yl)phenyl]-9-[8-[3-[3-(8-carbazol-9-yldibenzofuran-2-yl)phenyl]carbazol-9-yl]dibenzothiophen-2-yl]carbazole
CID 152935569
2-isocyano-5-[8-(3-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-12,12-dimethylindeno[1,2-c]carbazole
CID 140822986
9-[8-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile
CID 140822958
9-[2-[2-(9-isocyano-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[2-(9-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[2-(5-isocyano-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-14-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[2-(5-isocyano-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-14-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 158400591
9-(9-dibenzofuran-1-yldibenzothiophen-2-yl)carbazole
CID 170278265
9-(18-carbazol-9-yl-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl)carbazole;3-(18-carbazol-9-yl-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl)-6,9-diphenylcarbazole;9-(18-carbazol-9-yl-11-phenyl-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl)carbazole;9-[18-carbazol-9-yl-11-(3-phenylphenyl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]carbazole;9-[18-(8-phenyldibenzofuran-2-yl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]carbazole;9-[18-(3-phenylphenyl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]carbazole
CID 161267106
7-[8-(3,6-diisocyanocarbazol-9-yl)dibenzoselenophen-2-yl]-[1]benzofuro[2,3-b]carbazole
CID 140822877
9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-18-yl]carbazole
CID 162781309
3-(8-carbazol-9-yldibenzofuran-4-yl)-9-dibenzofuran-2-yl-6-isocyanocarbazole;9-dibenzofuran-2-yl-3-dibenzothiophen-1-yl-6-isocyanocarbazole;3-dibenzothiophen-1-yl-9-(9-ethylcarbazol-3-yl)-6-methylcarbazole
CID 160763363
3-(9-dibenzofuran-2-ylcarbazol-3-yl)-9-(8-phenyldibenzofuran-2-yl)carbazole;3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-(8-phenyldibenzothiophen-2-yl)carbazole;9-(8-phenyldibenzothiophen-2-yl)-3-[9-(8-phenyldibenzothiophen-2-yl)carbazol-3-yl]carbazole
CID 161271655
9-(8-carbazol-9-yldibenzofuran-2-yl)-3-[3-[9-(8-carbazol-9-yldibenzofuran-2-yl)carbazol-3-yl]phenyl]carbazole;9-(8-carbazol-9-yldibenzofuran-2-yl)-3-[3-(3-dibenzofuran-2-ylphenyl)phenyl]carbazole;9-(8-carbazol-9-yldibenzothiophen-2-yl)-3-(4-dibenzofuran-2-ylphenyl)carbazole;3,6-diphenyl-9-[8-(3-phenylcarbazol-9-yl)dibenzofuran-2-yl]carbazole
CID 160619262

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-14-[8-(3-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
The IUPAC name of 5-isocyano-14-[8-(3-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (CID 140823109) is 5-isocyano-14-[8-(3-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.
What is the SMILES notation for 5-isocyano-14-[8-(3-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
The canonical SMILES for 5-isocyano-14-[8-(3-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is [C-]#[N+]c1ccc2sc3ccc4c(c5ccccc5n4-c4ccc5oc6ccc(-n7c8ccccc8c8cc([N+]#[C-])ccc87)cc6c5c4)c3c2c1.
What is the InChIKey of 5-isocyano-14-[8-(3-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
The InChIKey is GYGLRYGGXWAMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H22N4OS/c1-45-25-11-15-37-31(21-25)29-7-3-5-9-35(29)47(37)27-13-17-39-32(23-27)33-24-28(14-18-40(33)49-39)48-36-10-6-4-8-30(36)43-38(48)16-20-42-44(43)34-22-26(46-2)12-19-41(34)50-42/h3-24H.
What are the key properties of 5-isocyano-14-[8-(3-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
5-isocyano-14-[8-(3-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene has a molecular weight of 654.75 g/mol, XLogP of 13.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-14-[8-(3-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is sourced from PubChem (CID 140823109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).