8-N,8-N,22-N,22-N-tetrakis(2-methyl-4-propoxyphenyl)-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

C78H72N2O4 — CID 58890361

IUPAC8-N,8-N,22-N,22-N-tetrakis(2-methyl-4-propoxyphenyl)-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
SMILESCCCOc1ccc(N(c2ccc(OCCC)cc2C)c2ccc3c4c(-c5ccccc5)c5c6ccc(N(c7ccc(OCCC)cc7C)c7ccc(OCCC)cc7C)c7cccc(c5c(-c5ccccc5)c4c4cccc2c43)c76)c(C)c1
InChIInChI=1S/C78H72N2O4/c1-9-41-81-55-29-35-65(49(5)45-55)79(66-36-30-56(46-50(66)6)82-42-10-2)69-39-33-63-73-59(69)25-19-27-61(73)75-71(53-21-15-13-16-22-53)76-62-28-20-26-60-70(40-34-64(74(60)62)78(76)72(77(63)75)54-23-17-14-18-24-54)80(67-37-31-57(47-51(67)7)83-43-11-3)68-38-32-58(48-52(68)8)84-44-12-4/h13-40,45-48H,9-12,41-44H2,1-8H3
InChIKeyKKYJWARYFZYBQF-UHFFFAOYSA-N
MW1101.44 g/mol
LogP22.14
Rot. Bonds20

About 8-N,8-N,22-N,22-N-tetrakis(2-methyl-4-propoxyphenyl)-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,8-N,22-N,22-N-tetrakis(2-methyl-4-propoxyphenyl)-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 (PubChem CID 58890361) has the molecular formula C78H72N2O4 and a molecular weight of 1101.44 g/mol. Its IUPAC name is 8-N,8-N,22-N,22-N-tetrakis(2-methyl-4-propoxyphenyl)-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.

Molecular Properties

Compound Name8-N,8-N,22-N,22-N-tetrakis(2-methyl-4-propoxyphenyl)-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
PubChem CID58890361
Molecular FormulaC78H72N2O4
Molecular Weight1101.44 g/mol
Exact Mass1100.55
IUPAC Name8-N,8-N,22-N,22-N-tetrakis(2-methyl-4-propoxyphenyl)-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
SMILESCCCOc1ccc(N(c2ccc(OCCC)cc2C)c2ccc3c4c(-c5ccccc5)c5c6ccc(N(c7ccc(OCCC)cc7C)c7ccc(OCCC)cc7C)c7cccc(c5c(-c5ccccc5)c4c4cccc2c43)c76)c(C)c1
InChIInChI=1S/C78H72N2O4/c1-9-41-81-55-29-35-65(49(5)45-55)79(66-36-30-56(46-50(66)6)82-42-10-2)69-39-33-63-73-59(69)25-19-27-61(73)75-71(53-21-15-13-16-22-53)76-62-28-20-26-60-70(40-34-64(74(60)62)78(76)72(77(63)75)54-23-17-14-18-24-54)80(67-37-31-57(47-51(67)7)83-43-11-3)68-38-32-58(48-52(68)8)84-44-12-4/h13-40,45-48H,9-12,41-44H2,1-8H3
InChIKeyKKYJWARYFZYBQF-UHFFFAOYSA-N
XLogP22.14
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001101.44
LogP ≤ 522.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-N,8-N,22-N,22-N-tetrakis(2-methyl-4-propoxyphenyl)-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 with MolForge

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Related Compounds

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-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
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-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-ethylphenyl)-8-N,22-N-bis(4-methoxyphenyl)-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)-8-N,22-N-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-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,20-N-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-3,15-diphenyl-8-N,20-N-bis(4-propylphenyl)heptacyclo[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;3,15-diphenyl-8-N,20-N-bis(4-propoxyphenyl)-8-N,20-N-bis(4-propylphenyl)heptacyclo[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 162139963
[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
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,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
13,26-diphenyl-5,18-bis(4-propoxyphenyl)heptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,12,15,17,19,21,23,25-tridecaene
CID 102042372
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,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,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

Frequently Asked Questions

What is the IUPAC name of 8-N,8-N,22-N,22-N-tetrakis(2-methyl-4-propoxyphenyl)-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?
The IUPAC name of 8-N,8-N,22-N,22-N-tetrakis(2-methyl-4-propoxyphenyl)-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 58890361) is 8-N,8-N,22-N,22-N-tetrakis(2-methyl-4-propoxyphenyl)-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.
What is the SMILES notation for 8-N,8-N,22-N,22-N-tetrakis(2-methyl-4-propoxyphenyl)-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?
The canonical SMILES for 8-N,8-N,22-N,22-N-tetrakis(2-methyl-4-propoxyphenyl)-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 is CCCOc1ccc(N(c2ccc(OCCC)cc2C)c2ccc3c4c(-c5ccccc5)c5c6ccc(N(c7ccc(OCCC)cc7C)c7ccc(OCCC)cc7C)c7cccc(c5c(-c5ccccc5)c4c4cccc2c43)c76)c(C)c1.
What is the InChIKey of 8-N,8-N,22-N,22-N-tetrakis(2-methyl-4-propoxyphenyl)-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?
The InChIKey is KKYJWARYFZYBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H72N2O4/c1-9-41-81-55-29-35-65(49(5)45-55)79(66-36-30-56(46-50(66)6)82-42-10-2)69-39-33-63-73-59(69)25-19-27-61(73)75-71(53-21-15-13-16-22-53)76-62-28-20-26-60-70(40-34-64(74(60)62)78(76)72(77(63)75)54-23-17-14-18-24-54)80(67-37-31-57(47-51(67)7)83-43-11-3)68-38-32-58(48-52(68)8)84-44-12-4/h13-40,45-48H,9-12,41-44H2,1-8H3.
What are the key properties of 8-N,8-N,22-N,22-N-tetrakis(2-methyl-4-propoxyphenyl)-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,8-N,22-N,22-N-tetrakis(2-methyl-4-propoxyphenyl)-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 has a molecular weight of 1101.44 g/mol, XLogP of 22.14, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N,8-N,22-N,22-N-tetrakis(2-methyl-4-propoxyphenyl)-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 is sourced from PubChem (CID 58890361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).