7,19-diisocyanato-2-(4-phenylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene

C35H20N2O3 — CID 134256674

IUPAC7,19-diisocyanato-2-(4-phenylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene
SMILESO=C=Nc1ccc2c3c(ccc2c1)Oc1ccc2cc(N=C=O)ccc2c1C3c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C35H20N2O3/c38-20-36-27-12-14-29-25(18-27)10-16-31-34(29)33(24-8-6-23(7-9-24)22-4-2-1-3-5-22)35-30-15-13-28(37-21-39)19-26(30)11-17-32(35)40-31/h1-19,33H
InChIKeyBLVSAWUDLKLLLU-UHFFFAOYSA-N
MW516.56 g/mol
LogP8.88
Rot. Bonds4

About 7,19-diisocyanato-2-(4-phenylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene

7,19-diisocyanato-2-(4-phenylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene (PubChem CID 134256674) has the molecular formula C35H20N2O3 and a molecular weight of 516.56 g/mol. Its IUPAC name is 7,19-diisocyanato-2-(4-phenylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene.

Molecular Properties

Compound Name7,19-diisocyanato-2-(4-phenylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene
PubChem CID134256674
Molecular FormulaC35H20N2O3
Molecular Weight516.56 g/mol
Exact Mass516.15
IUPAC Name7,19-diisocyanato-2-(4-phenylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene
SMILESO=C=Nc1ccc2c3c(ccc2c1)Oc1ccc2cc(N=C=O)ccc2c1C3c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C35H20N2O3/c38-20-36-27-12-14-29-25(18-27)10-16-31-34(29)33(24-8-6-23(7-9-24)22-4-2-1-3-5-22)35-30-15-13-28(37-21-39)19-26(30)11-17-32(35)40-31/h1-19,33H
InChIKeyBLVSAWUDLKLLLU-UHFFFAOYSA-N
XLogP8.88
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.56
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 7,19-diisocyanato-2-(4-phenylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene with MolForge

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Related Compounds

2-[4-(10-phenylanthracen-9-yl)phenyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 146578133
2-(4-phenanthren-9-ylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 146578169
2-(4-dibenzofuran-3-ylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 146578788
2-(4-dibenzothiophen-3-ylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 146578789
1-isocyanato-4-(4-phenylphenyl)benzene
CID 146595382
2-(4-hydroxyphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol
CID 145446897
ethane;2-(4-methylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol
CID 165028803
methane;3-(13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)-N,N-bis(4-phenylphenyl)aniline
CID 158501337
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 146578778
12-naphthalen-1-yl-9-phenyl-12H-benzo[a]xanthene
CID 154964818
9-ethyl-3-(7-methyl-19-nitroso-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-2-yl)carbazole
CID 134172060
12-(4-hydroxyphenyl)-12H-benzo[a]xanthene-3,10-diol
CID 129051407

Frequently Asked Questions

What is the IUPAC name of 7,19-diisocyanato-2-(4-phenylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene?
The IUPAC name of 7,19-diisocyanato-2-(4-phenylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene (CID 134256674) is 7,19-diisocyanato-2-(4-phenylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene.
What is the SMILES notation for 7,19-diisocyanato-2-(4-phenylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene?
The canonical SMILES for 7,19-diisocyanato-2-(4-phenylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene is O=C=Nc1ccc2c3c(ccc2c1)Oc1ccc2cc(N=C=O)ccc2c1C3c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 7,19-diisocyanato-2-(4-phenylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene?
The InChIKey is BLVSAWUDLKLLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20N2O3/c38-20-36-27-12-14-29-25(18-27)10-16-31-34(29)33(24-8-6-23(7-9-24)22-4-2-1-3-5-22)35-30-15-13-28(37-21-39)19-26(30)11-17-32(35)40-31/h1-19,33H.
What are the key properties of 7,19-diisocyanato-2-(4-phenylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene?
7,19-diisocyanato-2-(4-phenylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene has a molecular weight of 516.56 g/mol, XLogP of 8.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,19-diisocyanato-2-(4-phenylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene is sourced from PubChem (CID 134256674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).