6-N-(4-tert-butylphenyl)-14-N-[4-[2-methyl-1-[2-methyl-5-(4-methyl-N-[14-(4-methyl-N-(4-methylphenyl)anilino)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaen-6-yl]anilino)phenyl]propan-2-yl]phenyl]-6-N,14-N-diphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-6,14-diamine

C96H80N6 — CID 149206250

IUPAC6-N-(4-tert-butylphenyl)-14-N-[4-[2-methyl-1-[2-methyl-5-(4-methyl-N-[14-(4-methyl-N-(4-methylphenyl)anilino)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaen-6-yl]anilino)phenyl]propan-2-yl]phenyl]-6-N,14-N-diphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-6,14-diamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2cccc3c2c2cccc4c5c(N(c6ccc(C)cc6)c6ccc(C)c(CC(C)(C)c7ccc(N(c8ccccc8)c8cccc9c8c8cccc%10c%11c(N(c%12ccccc%12)c%12ccc(C(C)(C)C)cc%12)cccc%11n9c%108)cc7)c6)cccc5n3c24)cc1
InChIInChI=1S/C96H80N6/c1-62-38-49-71(50-39-62)99(72-51-40-63(2)41-52-72)83-32-20-36-87-91(83)79-28-17-29-80-92-84(33-21-37-88(92)102(87)94(79)80)100(73-53-42-64(3)43-54-73)76-55-44-65(4)66(60-76)61-96(8,9)68-47-58-75(59-48-68)98(70-24-14-11-15-25-70)82-31-19-35-86-90(82)78-27-16-26-77-89-81(30-18-34-85(89)101(86)93(77)78)97(69-22-12-10-13-23-69)74-56-45-67(46-57-74)95(5,6)7/h10-60H,61H2,1-9H3
InChIKeyXFQYMMFQINAERH-UHFFFAOYSA-N
MW1317.74 g/mol
LogP26.92
Rot. Bonds15

About 6-N-(4-tert-butylphenyl)-14-N-[4-[2-methyl-1-[2-methyl-5-(4-methyl-N-[14-(4-methyl-N-(4-methylphenyl)anilino)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaen-6-yl]anilino)phenyl]propan-2-yl]phenyl]-6-N,14-N-diphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-6,14-diamine

6-N-(4-tert-butylphenyl)-14-N-[4-[2-methyl-1-[2-methyl-5-(4-methyl-N-[14-(4-methyl-N-(4-methylphenyl)anilino)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaen-6-yl]anilino)phenyl]propan-2-yl]phenyl]-6-N,14-N-diphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-6,14-diamine (PubChem CID 149206250) has the molecular formula C96H80N6 and a molecular weight of 1317.74 g/mol. Its IUPAC name is 6-N-(4-tert-butylphenyl)-14-N-[4-[2-methyl-1-[2-methyl-5-(4-methyl-N-[14-(4-methyl-N-(4-methylphenyl)anilino)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaen-6-yl]anilino)phenyl]propan-2-yl]phenyl]-6-N,14-N-diphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-6,14-diamine.

Molecular Properties

Compound Name6-N-(4-tert-butylphenyl)-14-N-[4-[2-methyl-1-[2-methyl-5-(4-methyl-N-[14-(4-methyl-N-(4-methylphenyl)anilino)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaen-6-yl]anilino)phenyl]propan-2-yl]phenyl]-6-N,14-N-diphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-6,14-diamine
PubChem CID149206250
Molecular FormulaC96H80N6
Molecular Weight1317.74 g/mol
Exact Mass1316.64
IUPAC Name6-N-(4-tert-butylphenyl)-14-N-[4-[2-methyl-1-[2-methyl-5-(4-methyl-N-[14-(4-methyl-N-(4-methylphenyl)anilino)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaen-6-yl]anilino)phenyl]propan-2-yl]phenyl]-6-N,14-N-diphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-6,14-diamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2cccc3c2c2cccc4c5c(N(c6ccc(C)cc6)c6ccc(C)c(CC(C)(C)c7ccc(N(c8ccccc8)c8cccc9c8c8cccc%10c%11c(N(c%12ccccc%12)c%12ccc(C(C)(C)C)cc%12)cccc%11n9c%108)cc7)c6)cccc5n3c24)cc1
InChIInChI=1S/C96H80N6/c1-62-38-49-71(50-39-62)99(72-51-40-63(2)41-52-72)83-32-20-36-87-91(83)79-28-17-29-80-92-84(33-21-37-88(92)102(87)94(79)80)100(73-53-42-64(3)43-54-73)76-55-44-65(4)66(60-76)61-96(8,9)68-47-58-75(59-48-68)98(70-24-14-11-15-25-70)82-31-19-35-86-90(82)78-27-16-26-77-89-81(30-18-34-85(89)101(86)93(77)78)97(69-22-12-10-13-23-69)74-56-45-67(46-57-74)95(5,6)7/h10-60H,61H2,1-9H3
InChIKeyXFQYMMFQINAERH-UHFFFAOYSA-N
XLogP26.92
TPSA21.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms102
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001317.74
LogP ≤ 526.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-N-(4-tert-butylphenyl)-14-N-[4-[2-methyl-1-[2-methyl-5-(4-methyl-N-[14-(4-methyl-N-(4-methylphenyl)anilino)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaen-6-yl]anilino)phenyl]propan-2-yl]phenyl]-6-N,14-N-diphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-6,14-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-(4-tert-butylphenyl)-14-N-[4-[2-methyl-1-[2-methyl-5-(4-methyl-N-[14-(4-methyl-N-(4-methylphenyl)anilino)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaen-6-yl]anilino)phenyl]propan-2-yl]phenyl]-6-N,14-N-diphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-6,14-diamine?
The IUPAC name of 6-N-(4-tert-butylphenyl)-14-N-[4-[2-methyl-1-[2-methyl-5-(4-methyl-N-[14-(4-methyl-N-(4-methylphenyl)anilino)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaen-6-yl]anilino)phenyl]propan-2-yl]phenyl]-6-N,14-N-diphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-6,14-diamine (CID 149206250) is 6-N-(4-tert-butylphenyl)-14-N-[4-[2-methyl-1-[2-methyl-5-(4-methyl-N-[14-(4-methyl-N-(4-methylphenyl)anilino)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaen-6-yl]anilino)phenyl]propan-2-yl]phenyl]-6-N,14-N-diphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-6,14-diamine.
What is the SMILES notation for 6-N-(4-tert-butylphenyl)-14-N-[4-[2-methyl-1-[2-methyl-5-(4-methyl-N-[14-(4-methyl-N-(4-methylphenyl)anilino)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaen-6-yl]anilino)phenyl]propan-2-yl]phenyl]-6-N,14-N-diphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-6,14-diamine?
The canonical SMILES for 6-N-(4-tert-butylphenyl)-14-N-[4-[2-methyl-1-[2-methyl-5-(4-methyl-N-[14-(4-methyl-N-(4-methylphenyl)anilino)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaen-6-yl]anilino)phenyl]propan-2-yl]phenyl]-6-N,14-N-diphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-6,14-diamine is Cc1ccc(N(c2ccc(C)cc2)c2cccc3c2c2cccc4c5c(N(c6ccc(C)cc6)c6ccc(C)c(CC(C)(C)c7ccc(N(c8ccccc8)c8cccc9c8c8cccc%10c%11c(N(c%12ccccc%12)c%12ccc(C(C)(C)C)cc%12)cccc%11n9c%108)cc7)c6)cccc5n3c24)cc1.
What is the InChIKey of 6-N-(4-tert-butylphenyl)-14-N-[4-[2-methyl-1-[2-methyl-5-(4-methyl-N-[14-(4-methyl-N-(4-methylphenyl)anilino)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaen-6-yl]anilino)phenyl]propan-2-yl]phenyl]-6-N,14-N-diphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-6,14-diamine?
The InChIKey is XFQYMMFQINAERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H80N6/c1-62-38-49-71(50-39-62)99(72-51-40-63(2)41-52-72)83-32-20-36-87-91(83)79-28-17-29-80-92-84(33-21-37-88(92)102(87)94(79)80)100(73-53-42-64(3)43-54-73)76-55-44-65(4)66(60-76)61-96(8,9)68-47-58-75(59-48-68)98(70-24-14-11-15-25-70)82-31-19-35-86-90(82)78-27-16-26-77-89-81(30-18-34-85(89)101(86)93(77)78)97(69-22-12-10-13-23-69)74-56-45-67(46-57-74)95(5,6)7/h10-60H,61H2,1-9H3.
What are the key properties of 6-N-(4-tert-butylphenyl)-14-N-[4-[2-methyl-1-[2-methyl-5-(4-methyl-N-[14-(4-methyl-N-(4-methylphenyl)anilino)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaen-6-yl]anilino)phenyl]propan-2-yl]phenyl]-6-N,14-N-diphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-6,14-diamine?
6-N-(4-tert-butylphenyl)-14-N-[4-[2-methyl-1-[2-methyl-5-(4-methyl-N-[14-(4-methyl-N-(4-methylphenyl)anilino)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaen-6-yl]anilino)phenyl]propan-2-yl]phenyl]-6-N,14-N-diphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-6,14-diamine has a molecular weight of 1317.74 g/mol, XLogP of 26.92, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-tert-butylphenyl)-14-N-[4-[2-methyl-1-[2-methyl-5-(4-methyl-N-[14-(4-methyl-N-(4-methylphenyl)anilino)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaen-6-yl]anilino)phenyl]propan-2-yl]phenyl]-6-N,14-N-diphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-6,14-diamine is sourced from PubChem (CID 149206250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).