N-(4-fluorocyclohexa-1,3-dien-1-yl)-8,8,14,14-tetramethyl-N-(3-phenylphenyl)-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

C42H37FN2 — CID 70885700

IUPACN-(4-fluorocyclohexa-1,3-dien-1-yl)-8,8,14,14-tetramethyl-N-(3-phenylphenyl)-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(C4=CC=C(F)CC4)c4cccc(-c5ccccc5)c4)cc3C(C)(C)c3cccc1c32
InChIInChI=1S/C42H37FN2/c1-41(2)34-16-8-9-19-38(34)45-39-25-24-33(27-37(39)42(3,4)36-18-11-17-35(41)40(36)45)44(31-22-20-30(43)21-23-31)32-15-10-14-29(26-32)28-12-6-5-7-13-28/h5-20,22,24-27H,21,23H2,1-4H3
InChIKeyGVBFTUBMACVQAI-UHFFFAOYSA-N
MW588.77 g/mol
LogP11.77
Rot. Bonds4

About N-(4-fluorocyclohexa-1,3-dien-1-yl)-8,8,14,14-tetramethyl-N-(3-phenylphenyl)-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-fluorocyclohexa-1,3-dien-1-yl)-8,8,14,14-tetramethyl-N-(3-phenylphenyl)-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 70885700) has the molecular formula C42H37FN2 and a molecular weight of 588.77 g/mol. Its IUPAC name is N-(4-fluorocyclohexa-1,3-dien-1-yl)-8,8,14,14-tetramethyl-N-(3-phenylphenyl)-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-fluorocyclohexa-1,3-dien-1-yl)-8,8,14,14-tetramethyl-N-(3-phenylphenyl)-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 CID70885700
Molecular FormulaC42H37FN2
Molecular Weight588.77 g/mol
Exact Mass588.29
IUPAC NameN-(4-fluorocyclohexa-1,3-dien-1-yl)-8,8,14,14-tetramethyl-N-(3-phenylphenyl)-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(C4=CC=C(F)CC4)c4cccc(-c5ccccc5)c4)cc3C(C)(C)c3cccc1c32
InChIInChI=1S/C42H37FN2/c1-41(2)34-16-8-9-19-38(34)45-39-25-24-33(27-37(39)42(3,4)36-18-11-17-35(41)40(36)45)44(31-22-20-30(43)21-23-31)32-15-10-14-29(26-32)28-12-6-5-7-13-28/h5-20,22,24-27H,21,23H2,1-4H3
InChIKeyGVBFTUBMACVQAI-UHFFFAOYSA-N
XLogP11.77
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.77
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-(4-fluorocyclohexa-1,3-dien-1-yl)-8,8,14,14-tetramethyl-N-(3-phenylphenyl)-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-fluorocyclohexa-1,3-dien-1-yl)-8,8,14,14-tetramethyl-N-(3-phenylphenyl)-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-fluorocyclohexa-1,3-dien-1-yl)-8,8,14,14-tetramethyl-N-(3-phenylphenyl)-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 70885700) is N-(4-fluorocyclohexa-1,3-dien-1-yl)-8,8,14,14-tetramethyl-N-(3-phenylphenyl)-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-fluorocyclohexa-1,3-dien-1-yl)-8,8,14,14-tetramethyl-N-(3-phenylphenyl)-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-fluorocyclohexa-1,3-dien-1-yl)-8,8,14,14-tetramethyl-N-(3-phenylphenyl)-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(C4=CC=C(F)CC4)c4cccc(-c5ccccc5)c4)cc3C(C)(C)c3cccc1c32.
What is the InChIKey of N-(4-fluorocyclohexa-1,3-dien-1-yl)-8,8,14,14-tetramethyl-N-(3-phenylphenyl)-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 GVBFTUBMACVQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37FN2/c1-41(2)34-16-8-9-19-38(34)45-39-25-24-33(27-37(39)42(3,4)36-18-11-17-35(41)40(36)45)44(31-22-20-30(43)21-23-31)32-15-10-14-29(26-32)28-12-6-5-7-13-28/h5-20,22,24-27H,21,23H2,1-4H3.
What are the key properties of N-(4-fluorocyclohexa-1,3-dien-1-yl)-8,8,14,14-tetramethyl-N-(3-phenylphenyl)-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-fluorocyclohexa-1,3-dien-1-yl)-8,8,14,14-tetramethyl-N-(3-phenylphenyl)-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 588.77 g/mol, XLogP of 11.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorocyclohexa-1,3-dien-1-yl)-8,8,14,14-tetramethyl-N-(3-phenylphenyl)-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 70885700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).