2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-6-isocyano-1,3-benzoxazole

C32H18N4O — CID 159600381

IUPAC2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-6-isocyano-1,3-benzoxazole
SMILES[C-]#[N+]c1ccc2nc(-c3ccc(N4c5ccccc5-n5c6ccccc6c6cccc4c65)cc3)oc2c1
InChIInChI=1S/C32H18N4O/c1-33-21-15-18-25-30(19-21)37-32(34-25)20-13-16-22(17-14-20)35-27-10-4-5-11-28(27)36-26-9-3-2-7-23(26)24-8-6-12-29(35)31(24)36/h2-19H
InChIKeyQTULTPCBBMOCDO-UHFFFAOYSA-N
MW474.52 g/mol
LogP8.93
Rot. Bonds2

About 2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-6-isocyano-1,3-benzoxazole

2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-6-isocyano-1,3-benzoxazole (PubChem CID 159600381) has the molecular formula C32H18N4O and a molecular weight of 474.52 g/mol. Its IUPAC name is 2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-6-isocyano-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-6-isocyano-1,3-benzoxazole
PubChem CID159600381
Molecular FormulaC32H18N4O
Molecular Weight474.52 g/mol
Exact Mass474.15
IUPAC Name2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-6-isocyano-1,3-benzoxazole
SMILES[C-]#[N+]c1ccc2nc(-c3ccc(N4c5ccccc5-n5c6ccccc6c6cccc4c65)cc3)oc2c1
InChIInChI=1S/C32H18N4O/c1-33-21-15-18-25-30(19-21)37-32(34-25)20-13-16-22(17-14-20)35-27-10-4-5-11-28(27)36-26-9-3-2-7-23(26)24-8-6-12-29(35)31(24)36/h2-19H
InChIKeyQTULTPCBBMOCDO-UHFFFAOYSA-N
XLogP8.93
TPSA38.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-6-isocyano-1,3-benzoxazole with MolForge

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Related Compounds

2-[4-(4-carbazol-9-ylphenyl)phenyl]-6-(3-phenylphenyl)-1,3-benzoxazole
CID 137473397
2-(4-carbazol-9-ylphenyl)-6-phenyl-1,3-benzoxazole
CID 59228217
6-(9-phenylcarbazol-3-yl)-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole
CID 158893330
2-(4-carbazol-9-ylphenyl)-5-phenyl-[1,3]oxazolo[4,5-b]phenoxazine
CID 90201733
6-tert-butyl-2-[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzoxazole
CID 59228139
2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole-6-carbonitrile;2-[6-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-3-pyridinyl]-1,3-benzoxazole
CID 159691715
2-[4-[2-[2-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]-6-methyl-1,3-benzoxazole
CID 143952806
6-[4-carbazol-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole
CID 170681491
5-[3-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzoxazol-2-yl]phenyl]carbazol-9-yl]-2-phenyl-1,3-benzoxazole
CID 168832535
2-[9-(4-phenylphenyl)carbazol-3-yl]-1,3-benzoxazole
CID 59228212
6-[4-carbazol-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole
CID 171756611
2-[4-[3-(6-naphthalen-2-ylnaphthalen-2-yl)carbazol-9-yl]phenyl]-1,3-benzoxazole
CID 177074698

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-6-isocyano-1,3-benzoxazole?
The IUPAC name of 2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-6-isocyano-1,3-benzoxazole (CID 159600381) is 2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-6-isocyano-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-6-isocyano-1,3-benzoxazole?
The canonical SMILES for 2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-6-isocyano-1,3-benzoxazole is [C-]#[N+]c1ccc2nc(-c3ccc(N4c5ccccc5-n5c6ccccc6c6cccc4c65)cc3)oc2c1.
What is the InChIKey of 2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-6-isocyano-1,3-benzoxazole?
The InChIKey is QTULTPCBBMOCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18N4O/c1-33-21-15-18-25-30(19-21)37-32(34-25)20-13-16-22(17-14-20)35-27-10-4-5-11-28(27)36-26-9-3-2-7-23(26)24-8-6-12-29(35)31(24)36/h2-19H.
What are the key properties of 2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-6-isocyano-1,3-benzoxazole?
2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-6-isocyano-1,3-benzoxazole has a molecular weight of 474.52 g/mol, XLogP of 8.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-6-isocyano-1,3-benzoxazole is sourced from PubChem (CID 159600381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).