3-(3,5-diisocyanophenyl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene

C30H15N3 — CID 153462698

IUPAC3-(3,5-diisocyanophenyl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene
SMILES[C-]#[N+]c1cc([N+]#[C-])cc(-n2c3ccccc3c3cc4c5c(cccc5c32)-c2ccccc2-4)c1
InChIInChI=1S/C30H15N3/c1-31-18-14-19(32-2)16-20(15-18)33-28-13-6-5-10-23(28)27-17-26-22-9-4-3-8-21(22)24-11-7-12-25(29(24)26)30(27)33/h3-17H
InChIKeyADQPBURCWUDDNT-UHFFFAOYSA-N
MW417.47 g/mol
LogP8.69
Rot. Bonds1

About 3-(3,5-diisocyanophenyl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene

3-(3,5-diisocyanophenyl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene (PubChem CID 153462698) has the molecular formula C30H15N3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 3-(3,5-diisocyanophenyl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene.

Molecular Properties

Compound Name3-(3,5-diisocyanophenyl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene
PubChem CID153462698
Molecular FormulaC30H15N3
Molecular Weight417.47 g/mol
Exact Mass417.13
IUPAC Name3-(3,5-diisocyanophenyl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene
SMILES[C-]#[N+]c1cc([N+]#[C-])cc(-n2c3ccccc3c3cc4c5c(cccc5c32)-c2ccccc2-4)c1
InChIInChI=1S/C30H15N3/c1-31-18-14-19(32-2)16-20(15-18)33-28-13-6-5-10-23(28)27-17-26-22-9-4-3-8-21(22)24-11-7-12-25(29(24)26)30(27)33/h3-17H
InChIKeyADQPBURCWUDDNT-UHFFFAOYSA-N
XLogP8.69
TPSA13.65 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.47
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(3,5-diisocyanophenyl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-bis(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)-4-isocyanobenzonitrile
CID 123455074
3-[4-(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)phenyl]-3-azaheptacyclo[14.10.1.02,14.04,13.07,12.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17,19,21,23,25-tridecaene
CID 149096382
3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene
CID 118301005
4,6-bis(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)benzene-1,3-dicarbonitrile
CID 121329293
6-isocyano-9-(3-isocyanophenyl)-1-(9-phenylcarbazol-1-yl)carbazole
CID 140759875
3-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene
CID 118301033
7-[4-(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)phenyl]-[1]benzofuro[2,3-b]carbazole
CID 118301044
9-carbazol-9-yl-11-(3,5-diisocyanophenyl)-5,12-diphenylindolo[3,2-c]carbazole
CID 140877367
1-carbazol-9-yl-9-[2-(4-isocyanophenyl)phenyl]carbazole
CID 140760204
9-[3,5-di(carbazol-9-yl)-2-(3,5-diisocyanophenyl)phenyl]carbazole
CID 140793848
9-[3-[2-(2-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]carbazole-4-carbonitrile
CID 155603569
8-[9-(3-isocyanophenyl)carbazol-1-yl]-9-phenylcarbazole-3-carbonitrile
CID 140759896

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-diisocyanophenyl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene?
The IUPAC name of 3-(3,5-diisocyanophenyl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene (CID 153462698) is 3-(3,5-diisocyanophenyl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene.
What is the SMILES notation for 3-(3,5-diisocyanophenyl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene?
The canonical SMILES for 3-(3,5-diisocyanophenyl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene is [C-]#[N+]c1cc([N+]#[C-])cc(-n2c3ccccc3c3cc4c5c(cccc5c32)-c2ccccc2-4)c1.
What is the InChIKey of 3-(3,5-diisocyanophenyl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene?
The InChIKey is ADQPBURCWUDDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H15N3/c1-31-18-14-19(32-2)16-20(15-18)33-28-13-6-5-10-23(28)27-17-26-22-9-4-3-8-21(22)24-11-7-12-25(29(24)26)30(27)33/h3-17H.
What are the key properties of 3-(3,5-diisocyanophenyl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene?
3-(3,5-diisocyanophenyl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene has a molecular weight of 417.47 g/mol, XLogP of 8.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-diisocyanophenyl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene is sourced from PubChem (CID 153462698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).