18-(6-isocyano-9-phenylcarbazol-3-yl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene

C44H25N3S — CID 140784200

IUPAC18-(6-isocyano-9-phenylcarbazol-3-yl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(-c3ccc4c(c3)nc(-c3ccccc3)c3ccc5c6ccccc6sc5c34)ccc1n2-c1ccccc1
InChIInChI=1S/C44H25N3S/c1-45-30-18-23-40-37(26-30)36-24-28(17-22-39(36)47(40)31-12-6-3-7-13-31)29-16-19-34-38(25-29)46-43(27-10-4-2-5-11-27)35-21-20-33-32-14-8-9-15-41(32)48-44(33)42(34)35/h2-26H
InChIKeyFZNUOQKBOYXWSB-UHFFFAOYSA-N
MW627.77 g/mol
LogP12.74
Rot. Bonds3

About 18-(6-isocyano-9-phenylcarbazol-3-yl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene

18-(6-isocyano-9-phenylcarbazol-3-yl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene (PubChem CID 140784200) has the molecular formula C44H25N3S and a molecular weight of 627.77 g/mol. Its IUPAC name is 18-(6-isocyano-9-phenylcarbazol-3-yl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene.

Molecular Properties

Compound Name18-(6-isocyano-9-phenylcarbazol-3-yl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
PubChem CID140784200
Molecular FormulaC44H25N3S
Molecular Weight627.77 g/mol
Exact Mass627.18
IUPAC Name18-(6-isocyano-9-phenylcarbazol-3-yl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(-c3ccc4c(c3)nc(-c3ccccc3)c3ccc5c6ccccc6sc5c34)ccc1n2-c1ccccc1
InChIInChI=1S/C44H25N3S/c1-45-30-18-23-40-37(26-30)36-24-28(17-22-39(36)47(40)31-12-6-3-7-13-31)29-16-19-34-38(25-29)46-43(27-10-4-2-5-11-27)35-21-20-33-32-14-8-9-15-41(32)48-44(33)42(34)35/h2-26H
InChIKeyFZNUOQKBOYXWSB-UHFFFAOYSA-N
XLogP12.74
TPSA22.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.77
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

18-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 140784193
9-phenyl-N-(4-phenylphenyl)-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]carbazol-3-amine
CID 129124330
9-phenyl-N-(9-phenylcarbazol-3-yl)-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]carbazol-3-amine
CID 129123899
6-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-3-pyridin-3-ylbenzo[k]phenanthridine
CID 123563409
18-[4-(6-isocyano-9-phenylcarbazol-3-yl)naphthalen-1-yl]-22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene
CID 140795168
4-[6-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]benzo[k]phenanthridin-3-yl]benzonitrile;6-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-3-phenylbenzo[k]phenanthridine;6-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-3-pyridin-3-ylbenzo[k]phenanthridine
CID 160501974
14-phenyl-11-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 138513309
14-[4-(10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 129123776
9-(4-dibenzothiophen-4-ylphenyl)-14-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 129122464
6-dibenzothiophen-4-yl-2-(2,4-diphenylquinazolin-6-yl)-9-phenylcarbazole
CID 134219481
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 67701024
6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]quinoline
CID 126501192

Frequently Asked Questions

What is the IUPAC name of 18-(6-isocyano-9-phenylcarbazol-3-yl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?
The IUPAC name of 18-(6-isocyano-9-phenylcarbazol-3-yl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene (CID 140784200) is 18-(6-isocyano-9-phenylcarbazol-3-yl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene.
What is the SMILES notation for 18-(6-isocyano-9-phenylcarbazol-3-yl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?
The canonical SMILES for 18-(6-isocyano-9-phenylcarbazol-3-yl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene is [C-]#[N+]c1ccc2c(c1)c1cc(-c3ccc4c(c3)nc(-c3ccccc3)c3ccc5c6ccccc6sc5c34)ccc1n2-c1ccccc1.
What is the InChIKey of 18-(6-isocyano-9-phenylcarbazol-3-yl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?
The InChIKey is FZNUOQKBOYXWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N3S/c1-45-30-18-23-40-37(26-30)36-24-28(17-22-39(36)47(40)31-12-6-3-7-13-31)29-16-19-34-38(25-29)46-43(27-10-4-2-5-11-27)35-21-20-33-32-14-8-9-15-41(32)48-44(33)42(34)35/h2-26H.
What are the key properties of 18-(6-isocyano-9-phenylcarbazol-3-yl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?
18-(6-isocyano-9-phenylcarbazol-3-yl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene has a molecular weight of 627.77 g/mol, XLogP of 12.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(6-isocyano-9-phenylcarbazol-3-yl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene is sourced from PubChem (CID 140784200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).