9-[3-isocyano-2-(18-isocyano-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)phenyl]carbazole

C38H19N3O2 — CID 153462869

IUPAC9-[3-isocyano-2-(18-isocyano-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)phenyl]carbazole
SMILES[C-]#[N+]c1ccc2oc3cc4oc5ccc(-c6c([N+]#[C-])cccc6-n6c7ccccc7c7ccccc76)cc5c4cc3c2c1
InChIInChI=1S/C38H19N3O2/c1-39-23-15-17-35-27(19-23)29-20-28-26-18-22(14-16-34(26)42-36(28)21-37(29)43-35)38-30(40-2)10-7-13-33(38)41-31-11-5-3-8-24(31)25-9-4-6-12-32(25)41/h3-21H
InChIKeyLHZCOSIIVWKVOX-UHFFFAOYSA-N
MW549.59 g/mol
LogP11.35
Rot. Bonds2

About 9-[3-isocyano-2-(18-isocyano-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)phenyl]carbazole

9-[3-isocyano-2-(18-isocyano-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)phenyl]carbazole (PubChem CID 153462869) has the molecular formula C38H19N3O2 and a molecular weight of 549.59 g/mol. Its IUPAC name is 9-[3-isocyano-2-(18-isocyano-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)phenyl]carbazole.

Molecular Properties

Compound Name9-[3-isocyano-2-(18-isocyano-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)phenyl]carbazole
PubChem CID153462869
Molecular FormulaC38H19N3O2
Molecular Weight549.59 g/mol
Exact Mass549.15
IUPAC Name9-[3-isocyano-2-(18-isocyano-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)phenyl]carbazole
SMILES[C-]#[N+]c1ccc2oc3cc4oc5ccc(-c6c([N+]#[C-])cccc6-n6c7ccccc7c7ccccc76)cc5c4cc3c2c1
InChIInChI=1S/C38H19N3O2/c1-39-23-15-17-35-27(19-23)29-20-28-26-18-22(14-16-34(26)42-36(28)21-37(29)43-35)38-30(40-2)10-7-13-33(38)41-31-11-5-3-8-24(31)25-9-4-6-12-32(25)41/h3-21H
InChIKeyLHZCOSIIVWKVOX-UHFFFAOYSA-N
XLogP11.35
TPSA39.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.59
LogP ≤ 511.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-[3-isocyano-2-(18-isocyano-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)phenyl]carbazole with MolForge

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Related Compounds

9-(2-carbazol-9-yl-6-isocyanophenyl)-12-phenyl-[1]benzofuro[3,2-a]carbazole
CID 153462890
9-[3-isocyano-2-[16-(4-isocyanophenyl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl]phenyl]carbazole
CID 167399484
9-[2-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-7-yl)-3-isocyanophenyl]-3-isocyanocarbazole
CID 153462816
9-[3-isocyano-2-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole
CID 167336267
[2-isocyano-5-[2-isocyano-6-(3-isocyanocarbazol-9-yl)phenyl]phenyl]-triphenylsilane
CID 153318722
2-carbazol-9-yl-3-(18-isocyano-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)benzonitrile
CID 153462784
9-[2-(4-carbazol-9-ylphenyl)-3-(2-isocyanophenyl)phenyl]-3-isocyanocarbazole
CID 140822602
3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)-2-(3-isocyanocarbazol-9-yl)benzonitrile;4-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)-3-(3-isocyanocarbazol-9-yl)benzonitrile;9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)-3-isocyanophenyl]-3-isocyanocarbazole;9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)-4-isocyanophenyl]-3-isocyanocarbazole
CID 158973456
3-[2-isocyano-6-(3-isocyanocarbazol-9-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 167382188
9-[2-(4-dibenzofuran-2-ylphenyl)-6-isocyanophenyl]carbazole
CID 169076323
9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)-4-isocyanophenyl]-3-isocyanocarbazole
CID 153462820
9-[2-(3-dibenzofuran-2-ylphenyl)-6-isocyanophenyl]carbazole
CID 169076295

Frequently Asked Questions

What is the IUPAC name of 9-[3-isocyano-2-(18-isocyano-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)phenyl]carbazole?
The IUPAC name of 9-[3-isocyano-2-(18-isocyano-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)phenyl]carbazole (CID 153462869) is 9-[3-isocyano-2-(18-isocyano-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)phenyl]carbazole.
What is the SMILES notation for 9-[3-isocyano-2-(18-isocyano-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)phenyl]carbazole?
The canonical SMILES for 9-[3-isocyano-2-(18-isocyano-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)phenyl]carbazole is [C-]#[N+]c1ccc2oc3cc4oc5ccc(-c6c([N+]#[C-])cccc6-n6c7ccccc7c7ccccc76)cc5c4cc3c2c1.
What is the InChIKey of 9-[3-isocyano-2-(18-isocyano-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)phenyl]carbazole?
The InChIKey is LHZCOSIIVWKVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H19N3O2/c1-39-23-15-17-35-27(19-23)29-20-28-26-18-22(14-16-34(26)42-36(28)21-37(29)43-35)38-30(40-2)10-7-13-33(38)41-31-11-5-3-8-24(31)25-9-4-6-12-32(25)41/h3-21H.
What are the key properties of 9-[3-isocyano-2-(18-isocyano-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)phenyl]carbazole?
9-[3-isocyano-2-(18-isocyano-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)phenyl]carbazole has a molecular weight of 549.59 g/mol, XLogP of 11.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-isocyano-2-(18-isocyano-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)phenyl]carbazole is sourced from PubChem (CID 153462869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).