4-(18-isocyano-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)-N,N-dimethylaniline

C37H30N2O — CID 168851514

IUPAC4-(18-isocyano-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)-N,N-dimethylaniline
SMILES[C-]#[N+]c1ccc2c(c1)C(C)(C)c1c3c(c4ccccc4c1-2)OC(c1ccccc1)(c1ccc(N(C)C)cc1)C=C3
InChIInChI=1S/C37H30N2O/c1-36(2)32-23-26(38-3)17-20-30(32)33-28-13-9-10-14-29(28)35-31(34(33)36)21-22-37(40-35,24-11-7-6-8-12-24)25-15-18-27(19-16-25)39(4)5/h6-23H,1-2,4-5H3
InChIKeyIVCPNASLTMPMIG-UHFFFAOYSA-N
MW518.66 g/mol
LogP9.11
Rot. Bonds3

About 4-(18-isocyano-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)-N,N-dimethylaniline

4-(18-isocyano-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)-N,N-dimethylaniline (PubChem CID 168851514) has the molecular formula C37H30N2O and a molecular weight of 518.66 g/mol. Its IUPAC name is 4-(18-isocyano-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)-N,N-dimethylaniline.

Molecular Properties

Compound Name4-(18-isocyano-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)-N,N-dimethylaniline
PubChem CID168851514
Molecular FormulaC37H30N2O
Molecular Weight518.66 g/mol
Exact Mass518.24
IUPAC Name4-(18-isocyano-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)-N,N-dimethylaniline
SMILES[C-]#[N+]c1ccc2c(c1)C(C)(C)c1c3c(c4ccccc4c1-2)OC(c1ccccc1)(c1ccc(N(C)C)cc1)C=C3
InChIInChI=1S/C37H30N2O/c1-36(2)32-23-26(38-3)17-20-30(32)33-28-13-9-10-14-29(28)35-31(34(33)36)21-22-37(40-35,24-11-7-6-8-12-24)25-15-18-27(19-16-25)39(4)5/h6-23H,1-2,4-5H3
InChIKeyIVCPNASLTMPMIG-UHFFFAOYSA-N
XLogP9.11
TPSA16.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-(18-isocyano-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)-N,N-dimethylaniline with MolForge

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Related Compounds

1-[4-[18-isocyano-21,21-dimethyl-5-(4-piperidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]piperidine
CID 168851850
N,N-diphenyl-4-(18,21,21-trimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)aniline
CID 170015507
5-dibenzofuran-2-yl-18-isocyano-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 168851801
1-[4-(18-isocyano-21,21-dimethyl-5-naphthalen-2-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenyl]piperidine
CID 168851768
18,21,21-trimethyl-5-phenyl-5-(4-phenylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 170015510
4-(19-fluoro-21,21-dimethyl-5-phenyl-17-phosphanyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)-N,N-dimethylaniline
CID 170333616
21,21-diethyl-18-isocyano-5,5-bis(4-phenoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 171403234
18-fluoro-5-(4-methoxyphenyl)-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 168851647
5-fluoranthen-3-yl-18,21,21-trimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 170015518
5,5-bis(4-bromophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene
CID 170585331
21,21-dimethyl-5-(4-methylsulfanylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-18-carbonitrile
CID 170016515
4-[4-(18,21,21-trimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenyl]morpholine
CID 142468683

Frequently Asked Questions

What is the IUPAC name of 4-(18-isocyano-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)-N,N-dimethylaniline?
The IUPAC name of 4-(18-isocyano-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)-N,N-dimethylaniline (CID 168851514) is 4-(18-isocyano-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)-N,N-dimethylaniline.
What is the SMILES notation for 4-(18-isocyano-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)-N,N-dimethylaniline?
The canonical SMILES for 4-(18-isocyano-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)-N,N-dimethylaniline is [C-]#[N+]c1ccc2c(c1)C(C)(C)c1c3c(c4ccccc4c1-2)OC(c1ccccc1)(c1ccc(N(C)C)cc1)C=C3.
What is the InChIKey of 4-(18-isocyano-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)-N,N-dimethylaniline?
The InChIKey is IVCPNASLTMPMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N2O/c1-36(2)32-23-26(38-3)17-20-30(32)33-28-13-9-10-14-29(28)35-31(34(33)36)21-22-37(40-35,24-11-7-6-8-12-24)25-15-18-27(19-16-25)39(4)5/h6-23H,1-2,4-5H3.
What are the key properties of 4-(18-isocyano-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)-N,N-dimethylaniline?
4-(18-isocyano-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)-N,N-dimethylaniline has a molecular weight of 518.66 g/mol, XLogP of 9.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(18-isocyano-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)-N,N-dimethylaniline is sourced from PubChem (CID 168851514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).