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

C74H64N2O — CID 58890522

IUPAC8-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
SMILESCCC(C)Oc1ccc(N(c2ccc(C(C)CC)cc2)c2ccc3c4c(-c5ccccc5)c5c6cccc7c(N(c8ccccc8)c8ccc(C(C)CC)cc8)ccc(c5c(-c5ccccc5)c4c4cccc2c43)c76)cc1
InChIInChI=1S/C74H64N2O/c1-7-47(4)50-31-35-55(36-32-50)75(54-25-17-12-18-26-54)65-45-43-63-69-59(65)27-19-29-61(69)71-67(52-21-13-10-14-22-52)74-64-44-46-66(60-28-20-30-62(70(60)64)72(74)68(73(63)71)53-23-15-11-16-24-53)76(56-37-33-51(34-38-56)48(5)8-2)57-39-41-58(42-40-57)77-49(6)9-3/h10-49H,7-9H2,1-6H3
InChIKeyXASIEUBSKQZCLO-UHFFFAOYSA-N
MW997.34 g/mol
LogP21.96
Rot. Bonds15

About 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

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 (PubChem CID 58890522) has the molecular formula C74H64N2O and a molecular weight of 997.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID58890522
Molecular FormulaC74H64N2O
Molecular Weight997.34 g/mol
Exact Mass996.50
IUPAC Name8-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
SMILESCCC(C)Oc1ccc(N(c2ccc(C(C)CC)cc2)c2ccc3c4c(-c5ccccc5)c5c6cccc7c(N(c8ccccc8)c8ccc(C(C)CC)cc8)ccc(c5c(-c5ccccc5)c4c4cccc2c43)c76)cc1
InChIInChI=1S/C74H64N2O/c1-7-47(4)50-31-35-55(36-32-50)75(54-25-17-12-18-26-54)65-45-43-63-69-59(65)27-19-29-61(69)71-67(52-21-13-10-14-22-52)74-64-44-46-66(60-28-20-30-62(70(60)64)72(74)68(73(63)71)53-23-15-11-16-24-53)76(56-37-33-51(34-38-56)48(5)8-2)57-39-41-58(42-40-57)77-49(6)9-3/h10-49H,7-9H2,1-6H3
InChIKeyXASIEUBSKQZCLO-UHFFFAOYSA-N
XLogP21.96
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.34
LogP ≤ 521.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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-(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
butane;8-N-(4-butan-2-yloxyphenyl)-22-N-phenyl-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;osmium(2+)
CID 58890462
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
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,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
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
1-N,5-N-bis(4-butan-2-ylphenyl)-1-N,5-N-bis(4-phenylphenyl)naphthalene-1,5-diamine
CID 58426696
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
8-N,22-N-bis(4-butoxyphenyl)-8-N,22-N-bis(4-ethylphenyl)-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;8-N,22-N-bis(4-ethoxyphenyl)-8-N,22-N-bis(4-ethylphenyl)-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;8-N,22-N-bis(4-ethylphenyl)-3,15-diphenyl-8-N,22-N-bis(4-propan-2-yloxyphenyl)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;8-N,22-N-bis(4-ethylphenyl)-3,15-diphenyl-8-N,22-N-bis(4-propoxyphenyl)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 160664510
8-N,22-N-bis(4-ethylphenyl)-3,15-diphenyl-8-N,22-N-bis(4-propoxyphenyl)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 58890314
[4-(4-methoxy-N-[22-(N-(4-methoxyphenyl)-4-methylanilino)-3,15-diphenyl-8-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-tridecaenyl]anilino)phenyl]phosphanium
CID 142208301

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)Oc1ccc(N(c2ccc(C(C)CC)cc2)c2ccc3c4c(-c5ccccc5)c5c6cccc7c(N(c8ccccc8)c8ccc(C(C)CC)cc8)ccc(c5c(-c5ccccc5)c4c4cccc2c43)c76)cc1.
What is the InChIKey of 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?
The InChIKey is XASIEUBSKQZCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H64N2O/c1-7-47(4)50-31-35-55(36-32-50)75(54-25-17-12-18-26-54)65-45-43-63-69-59(65)27-19-29-61(69)71-67(52-21-13-10-14-22-52)74-64-44-46-66(60-28-20-30-62(70(60)64)72(74)68(73(63)71)53-23-15-11-16-24-53)76(56-37-33-51(34-38-56)48(5)8-2)57-39-41-58(42-40-57)77-49(6)9-3/h10-49H,7-9H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 997.34 g/mol, XLogP of 21.96, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58890522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).