2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-isocyano-3,6-diphenyl-4-(7,9,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile

About 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-isocyano-3,6-diphenyl-4-(7,9,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile

2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-isocyano-3,6-diphenyl-4-(7,9,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile (PubChem CID 176850176) has the molecular formula C54H28N6S and a molecular weight of 792.93 g/mol. Its IUPAC name is 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-isocyano-3,6-diphenyl-4-(7,9,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile.

Molecular Properties

Compound Name	2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-isocyano-3,6-diphenyl-4-(7,9,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile
PubChem CID	176850176
Molecular Formula	C54H28N6S
Molecular Weight	792.93 g/mol
Exact Mass	792.21
IUPAC Name	2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-isocyano-3,6-diphenyl-4-(7,9,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile
SMILES	[C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c(-c2ccccc2)c1-n1c2cccc3c4cncnc4c4cccc1c4c32
InChI	InChI=1S/C54H28N6S/c1-56-51-45(31-14-4-2-5-15-31)38(28-55)53(60-40-22-10-8-18-33(40)35-26-27-44-49(52(35)60)36-19-9-11-25-43(36)61-44)46(32-16-6-3-7-17-32)54(51)59-41-23-12-20-34-39-29-57-30-58-50(39)37-21-13-24-42(59)48(37)47(34)41/h2-27,29-30H
InChIKey	CCMUTDIJNBFEBD-UHFFFAOYSA-N
XLogP	14.54
TPSA	63.79 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	61
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.93
LogP ≤ 5	14.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-isocyano-3,6-diphenyl-4-(7,9,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile?

The IUPAC name of 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-isocyano-3,6-diphenyl-4-(7,9,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile (CID 176850176) is 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-isocyano-3,6-diphenyl-4-(7,9,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile.

What is the SMILES notation for 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-isocyano-3,6-diphenyl-4-(7,9,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile?

The canonical SMILES for 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-isocyano-3,6-diphenyl-4-(7,9,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile is [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c(-c2ccccc2)c1-n1c2cccc3c4cncnc4c4cccc1c4c32.

What is the InChIKey of 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-isocyano-3,6-diphenyl-4-(7,9,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile?

The InChIKey is CCMUTDIJNBFEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H28N6S/c1-56-51-45(31-14-4-2-5-15-31)38(28-55)53(60-40-22-10-8-18-33(40)35-26-27-44-49(52(35)60)36-19-9-11-25-43(36)61-44)46(32-16-6-3-7-17-32)54(51)59-41-23-12-20-34-39-29-57-30-58-50(39)37-21-13-24-42(59)48(37)47(34)41/h2-27,29-30H.

What are the key properties of 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-isocyano-3,6-diphenyl-4-(7,9,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile?

2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-isocyano-3,6-diphenyl-4-(7,9,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile has a molecular weight of 792.93 g/mol, XLogP of 14.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-isocyano-3,6-diphenyl-4-(7,9,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile is sourced from PubChem (CID 176850176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).