N-(8,8-dimethyl-3,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-8,8-dimethyl-N-phenyl-3,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-amine

C40H31N5 — CID 170523808

IUPACN-(8,8-dimethyl-3,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-8,8-dimethyl-N-phenyl-3,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-amine
SMILESCC1(C)c2ccc(N(c3ccccc3)c3ccc4c(n3)-c3nccc5cccc(c35)C4(C)C)nc2-c2nccc3cccc1c23
InChIInChI=1S/C40H31N5/c1-39(2)27-14-8-10-24-20-22-41-37(33(24)27)35-29(39)16-18-31(43-35)45(26-12-6-5-7-13-26)32-19-17-30-36(44-32)38-34-25(21-23-42-38)11-9-15-28(34)40(30,3)4/h5-23H,1-4H3
InChIKeyZNVPBPLNHBYLBW-UHFFFAOYSA-N
MW581.72 g/mol
LogP9.66
Rot. Bonds3

About N-(8,8-dimethyl-3,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-8,8-dimethyl-N-phenyl-3,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-amine

N-(8,8-dimethyl-3,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-8,8-dimethyl-N-phenyl-3,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-amine (PubChem CID 170523808) has the molecular formula C40H31N5 and a molecular weight of 581.72 g/mol. Its IUPAC name is N-(8,8-dimethyl-3,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-8,8-dimethyl-N-phenyl-3,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-amine.

Molecular Properties

Compound NameN-(8,8-dimethyl-3,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-8,8-dimethyl-N-phenyl-3,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-amine
PubChem CID170523808
Molecular FormulaC40H31N5
Molecular Weight581.72 g/mol
Exact Mass581.26
IUPAC NameN-(8,8-dimethyl-3,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-8,8-dimethyl-N-phenyl-3,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-amine
SMILESCC1(C)c2ccc(N(c3ccccc3)c3ccc4c(n3)-c3nccc5cccc(c35)C4(C)C)nc2-c2nccc3cccc1c23
InChIInChI=1S/C40H31N5/c1-39(2)27-14-8-10-24-20-22-41-37(33(24)27)35-29(39)16-18-31(43-35)45(26-12-6-5-7-13-26)32-19-17-30-36(44-32)38-34-25(21-23-42-38)11-9-15-28(34)40(30,3)4/h5-23H,1-4H3
InChIKeyZNVPBPLNHBYLBW-UHFFFAOYSA-N
XLogP9.66
TPSA54.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.72
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-(8,8-dimethyl-3,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-8,8-dimethyl-N-phenyl-3,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-amine with MolForge

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Related Compounds

(9E)-9-ethylidene-7,7-dimethyl-8-methylidenebenzo[de]quinoline
CID 142398667
3-(2-ethyl-1-methylcyclopropyl)-8,8-dimethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 164529234
17,17-dimethyl-9,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
CID 164705526
CID 59865379
CID 59865379
6-fluoro-5,8,8-trimethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,9,11,13(17),14-heptaene
CID 140837740
6-fluoro-4,8,8-trimethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 134201762
spiro[16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-8,9'-fluorene]
CID 59522731
CID 59865388
CID 59865388
15,15-dimethyl-N,N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-amine;15,15-dimethyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-amine
CID 159717494
8,8,14,14-tetramethyl-N-phenyl-N-quinolin-2-yl-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 70893103
7,7-dimethyl-N,10-diphenyl-N-(4-phenylphenyl)benzo[a]phenalen-1-amine
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9,9-dimethyl-N,N-diphenylfluoren-3-amine
CID 126704960

Frequently Asked Questions

What is the IUPAC name of N-(8,8-dimethyl-3,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-8,8-dimethyl-N-phenyl-3,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-amine?
The IUPAC name of N-(8,8-dimethyl-3,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-8,8-dimethyl-N-phenyl-3,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-amine (CID 170523808) is N-(8,8-dimethyl-3,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-8,8-dimethyl-N-phenyl-3,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-amine.
What is the SMILES notation for N-(8,8-dimethyl-3,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-8,8-dimethyl-N-phenyl-3,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-amine?
The canonical SMILES for N-(8,8-dimethyl-3,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-8,8-dimethyl-N-phenyl-3,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-amine is CC1(C)c2ccc(N(c3ccccc3)c3ccc4c(n3)-c3nccc5cccc(c35)C4(C)C)nc2-c2nccc3cccc1c23.
What is the InChIKey of N-(8,8-dimethyl-3,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-8,8-dimethyl-N-phenyl-3,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-amine?
The InChIKey is ZNVPBPLNHBYLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31N5/c1-39(2)27-14-8-10-24-20-22-41-37(33(24)27)35-29(39)16-18-31(43-35)45(26-12-6-5-7-13-26)32-19-17-30-36(44-32)38-34-25(21-23-42-38)11-9-15-28(34)40(30,3)4/h5-23H,1-4H3.
What are the key properties of N-(8,8-dimethyl-3,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-8,8-dimethyl-N-phenyl-3,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-amine?
N-(8,8-dimethyl-3,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-8,8-dimethyl-N-phenyl-3,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-amine has a molecular weight of 581.72 g/mol, XLogP of 9.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8,8-dimethyl-3,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-8,8-dimethyl-N-phenyl-3,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-amine is sourced from PubChem (CID 170523808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).