8-N,8-N,20-N,20-N-tetrakis[3,5-di(butan-2-yl)phenyl]-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8,20-diamine

C94H104N2 — CID 58890444

IUPAC8-N,8-N,20-N,20-N-tetrakis[3,5-di(butan-2-yl)phenyl]-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8,20-diamine
SMILESCCC(C)c1cc(C(C)CC)cc(N(c2cc(C(C)CC)cc(C(C)CC)c2)c2ccc3c4c(-c5ccccc5)c5c6cccc7c(N(c8cc(C(C)CC)cc(C(C)CC)c8)c8cc(C(C)CC)cc(C(C)CC)c8)ccc(c5c(-c5ccccc5)c4c4cccc2c43)c76)c1
InChIInChI=1S/C94H104N2/c1-17-57(9)67-45-68(58(10)18-2)50-75(49-67)95(76-51-69(59(11)19-3)46-70(52-76)60(12)20-4)85-43-41-83-89-79(85)37-31-39-81(89)91-87(65-33-27-25-28-34-65)94-84-42-44-86(80-38-32-40-82(90(80)84)92(94)88(93(83)91)66-35-29-26-30-36-66)96(77-53-71(61(13)21-5)47-72(54-77)62(14)22-6)78-55-73(63(15)23-7)48-74(56-78)64(16)24-8/h25-64H,17-24H2,1-16H3
InChIKeyVYGOHOVYQDAVJG-UHFFFAOYSA-N
MW1261.88 g/mol
LogP29.86
Rot. Bonds24

About 8-N,8-N,20-N,20-N-tetrakis[3,5-di(butan-2-yl)phenyl]-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8,20-diamine

8-N,8-N,20-N,20-N-tetrakis[3,5-di(butan-2-yl)phenyl]-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8,20-diamine (PubChem CID 58890444) has the molecular formula C94H104N2 and a molecular weight of 1261.88 g/mol. Its IUPAC name is 8-N,8-N,20-N,20-N-tetrakis[3,5-di(butan-2-yl)phenyl]-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8,20-diamine.

Molecular Properties

Compound Name8-N,8-N,20-N,20-N-tetrakis[3,5-di(butan-2-yl)phenyl]-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8,20-diamine
PubChem CID58890444
Molecular FormulaC94H104N2
Molecular Weight1261.88 g/mol
Exact Mass1260.82
IUPAC Name8-N,8-N,20-N,20-N-tetrakis[3,5-di(butan-2-yl)phenyl]-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8,20-diamine
SMILESCCC(C)c1cc(C(C)CC)cc(N(c2cc(C(C)CC)cc(C(C)CC)c2)c2ccc3c4c(-c5ccccc5)c5c6cccc7c(N(c8cc(C(C)CC)cc(C(C)CC)c8)c8cc(C(C)CC)cc(C(C)CC)c8)ccc(c5c(-c5ccccc5)c4c4cccc2c43)c76)c1
InChIInChI=1S/C94H104N2/c1-17-57(9)67-45-68(58(10)18-2)50-75(49-67)95(76-51-69(59(11)19-3)46-70(52-76)60(12)20-4)85-43-41-83-89-79(85)37-31-39-81(89)91-87(65-33-27-25-28-34-65)94-84-42-44-86(80-38-32-40-82(90(80)84)92(94)88(93(83)91)66-35-29-26-30-36-66)96(77-53-71(61(13)21-5)47-72(54-77)62(14)22-6)78-55-73(63(15)23-7)48-74(56-78)64(16)24-8/h25-64H,17-24H2,1-16H3
InChIKeyVYGOHOVYQDAVJG-UHFFFAOYSA-N
XLogP29.86
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001261.88
LogP ≤ 529.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 8-N,8-N,20-N,20-N-tetrakis[3,5-di(butan-2-yl)phenyl]-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8,20-diamine with MolForge

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Related Compounds

8-N-(4-butan-2-yloxyphenyl)-8-N,20-N-bis(4-butan-2-ylphenyl)-20-N,3,15-triphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8,20-diamine
CID 58890522
8-N,22-N-bis(4-methylphenyl)-3,15-diphenyl-8-N,22-N-bis(4-propan-2-ylphenyl)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine
CID 58890344
8-N,8-N-bis(4-butan-2-yloxyphenyl)-20-N,20-N,3,15-tetraphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8,20-diamine
CID 58890508
8-N,22-N-bis(4-methoxyphenyl)-3,15-diphenyl-8-N,22-N-bis(4-propan-2-ylphenyl)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine
CID 58890448
8-N-(4-butan-2-yloxyphenyl)-8-N,20-N-bis(4-methylphenyl)-20-N,3,15-triphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8,20-diamine
CID 58890404
8-N,8-N,22-N,22-N-tetrakis(4-butoxyphenyl)-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine
CID 58890322
1-N,5-N-bis(4-butan-2-ylphenyl)-1-N,5-N-bis(4-phenylphenyl)naphthalene-1,5-diamine
CID 58426696
N,N,3,15-tetraphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaen-10-amine
CID 58068321
8-N,8-N,20-N,20-N-tetrakis(2,3,4,5,6-pentamethylphenyl)-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8,20-diamine;8-N,8-N,22-N,22-N-tetrakis(2,3,4,5,6-pentamethylphenyl)-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine
CID 160805529
N,N-bis(3-methylphenyl)-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaen-8-amine
CID 23534530
8-N,22-N-bis(4-methoxyphenyl)-8-N,22-N-bis(4-methylphenyl)-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine
CID 58890363
3-N-(4-butan-2-ylphenyl)-3-N-naphthalen-1-yl-1-N,1-N-diphenylbenzene-1,3-diamine
CID 59747058

Frequently Asked Questions

What is the IUPAC name of 8-N,8-N,20-N,20-N-tetrakis[3,5-di(butan-2-yl)phenyl]-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8,20-diamine?
The IUPAC name of 8-N,8-N,20-N,20-N-tetrakis[3,5-di(butan-2-yl)phenyl]-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8,20-diamine (CID 58890444) is 8-N,8-N,20-N,20-N-tetrakis[3,5-di(butan-2-yl)phenyl]-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8,20-diamine.
What is the SMILES notation for 8-N,8-N,20-N,20-N-tetrakis[3,5-di(butan-2-yl)phenyl]-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8,20-diamine?
The canonical SMILES for 8-N,8-N,20-N,20-N-tetrakis[3,5-di(butan-2-yl)phenyl]-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8,20-diamine is CCC(C)c1cc(C(C)CC)cc(N(c2cc(C(C)CC)cc(C(C)CC)c2)c2ccc3c4c(-c5ccccc5)c5c6cccc7c(N(c8cc(C(C)CC)cc(C(C)CC)c8)c8cc(C(C)CC)cc(C(C)CC)c8)ccc(c5c(-c5ccccc5)c4c4cccc2c43)c76)c1.
What is the InChIKey of 8-N,8-N,20-N,20-N-tetrakis[3,5-di(butan-2-yl)phenyl]-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8,20-diamine?
The InChIKey is VYGOHOVYQDAVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H104N2/c1-17-57(9)67-45-68(58(10)18-2)50-75(49-67)95(76-51-69(59(11)19-3)46-70(52-76)60(12)20-4)85-43-41-83-89-79(85)37-31-39-81(89)91-87(65-33-27-25-28-34-65)94-84-42-44-86(80-38-32-40-82(90(80)84)92(94)88(93(83)91)66-35-29-26-30-36-66)96(77-53-71(61(13)21-5)47-72(54-77)62(14)22-6)78-55-73(63(15)23-7)48-74(56-78)64(16)24-8/h25-64H,17-24H2,1-16H3.
What are the key properties of 8-N,8-N,20-N,20-N-tetrakis[3,5-di(butan-2-yl)phenyl]-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8,20-diamine?
8-N,8-N,20-N,20-N-tetrakis[3,5-di(butan-2-yl)phenyl]-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8,20-diamine has a molecular weight of 1261.88 g/mol, XLogP of 29.86, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N,8-N,20-N,20-N-tetrakis[3,5-di(butan-2-yl)phenyl]-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8,20-diamine is sourced from PubChem (CID 58890444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).