N-(4-fluorophenyl)-8,8,14,14-tetramethyl-N-phenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine

C36H31FN2 — CID 91428225

IUPACN-(4-fluorophenyl)-8,8,14,14-tetramethyl-N-phenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine
SMILESCC1(C)c2ccccc2N2c3ccc(N(c4ccccc4)c4ccc(F)cc4)cc3C(C)(C)c3cccc1c32
InChIInChI=1S/C36H31FN2/c1-35(2)28-13-8-9-16-32(28)39-33-22-21-27(23-31(33)36(3,4)30-15-10-14-29(35)34(30)39)38(25-11-6-5-7-12-25)26-19-17-24(37)18-20-26/h5-23H,1-4H3
InChIKeyCQQJRPZRSSLJCX-UHFFFAOYSA-N
MW510.66 g/mol
LogP10.04
Rot. Bonds3

About N-(4-fluorophenyl)-8,8,14,14-tetramethyl-N-phenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine

N-(4-fluorophenyl)-8,8,14,14-tetramethyl-N-phenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine (PubChem CID 91428225) has the molecular formula C36H31FN2 and a molecular weight of 510.66 g/mol. Its IUPAC name is N-(4-fluorophenyl)-8,8,14,14-tetramethyl-N-phenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-8,8,14,14-tetramethyl-N-phenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine
PubChem CID91428225
Molecular FormulaC36H31FN2
Molecular Weight510.66 g/mol
Exact Mass510.25
IUPAC NameN-(4-fluorophenyl)-8,8,14,14-tetramethyl-N-phenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine
SMILESCC1(C)c2ccccc2N2c3ccc(N(c4ccccc4)c4ccc(F)cc4)cc3C(C)(C)c3cccc1c32
InChIInChI=1S/C36H31FN2/c1-35(2)28-13-8-9-16-32(28)39-33-22-21-27(23-31(33)36(3,4)30-15-10-14-29(35)34(30)39)38(25-11-6-5-7-12-25)26-19-17-24(37)18-20-26/h5-23H,1-4H3
InChIKeyCQQJRPZRSSLJCX-UHFFFAOYSA-N
XLogP10.04
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-(4-fluorophenyl)-8,8,14,14-tetramethyl-N-phenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-8,8,14,14-tetramethyl-N-phenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine?
The IUPAC name of N-(4-fluorophenyl)-8,8,14,14-tetramethyl-N-phenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine (CID 91428225) is N-(4-fluorophenyl)-8,8,14,14-tetramethyl-N-phenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine.
What is the SMILES notation for N-(4-fluorophenyl)-8,8,14,14-tetramethyl-N-phenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine?
The canonical SMILES for N-(4-fluorophenyl)-8,8,14,14-tetramethyl-N-phenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine is CC1(C)c2ccccc2N2c3ccc(N(c4ccccc4)c4ccc(F)cc4)cc3C(C)(C)c3cccc1c32.
What is the InChIKey of N-(4-fluorophenyl)-8,8,14,14-tetramethyl-N-phenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine?
The InChIKey is CQQJRPZRSSLJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31FN2/c1-35(2)28-13-8-9-16-32(28)39-33-22-21-27(23-31(33)36(3,4)30-15-10-14-29(35)34(30)39)38(25-11-6-5-7-12-25)26-19-17-24(37)18-20-26/h5-23H,1-4H3.
What are the key properties of N-(4-fluorophenyl)-8,8,14,14-tetramethyl-N-phenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine?
N-(4-fluorophenyl)-8,8,14,14-tetramethyl-N-phenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine has a molecular weight of 510.66 g/mol, XLogP of 10.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-8,8,14,14-tetramethyl-N-phenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine is sourced from PubChem (CID 91428225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).