7-N,7-N,17-N,17-N-tetrakis(3,4,5-trimethylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine

C56H54N2O — CID 146497116

IUPAC7-N,7-N,17-N,17-N-tetrakis(3,4,5-trimethylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
SMILESCc1cc(N(c2cc(C)c(C)c(C)c2)c2ccc3cc4c(cc3c2)oc2cc3cc(N(c5cc(C)c(C)c(C)c5)c5cc(C)c(C)c(C)c5)ccc3cc24)cc(C)c1C
InChIInChI=1S/C56H54N2O/c1-31-17-49(18-32(2)39(31)9)57(50-19-33(3)40(10)34(4)20-50)47-15-13-43-27-53-54-28-44-14-16-48(26-46(44)30-56(54)59-55(53)29-45(43)25-47)58(51-21-35(5)41(11)36(6)22-51)52-23-37(7)42(12)38(8)24-52/h13-30H,1-12H3
InChIKeyZYICCLWCFAZWEK-UHFFFAOYSA-N
MW771.06 g/mol
LogP16.53
Rot. Bonds6

About 7-N,7-N,17-N,17-N-tetrakis(3,4,5-trimethylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine

7-N,7-N,17-N,17-N-tetrakis(3,4,5-trimethylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine (PubChem CID 146497116) has the molecular formula C56H54N2O and a molecular weight of 771.06 g/mol. Its IUPAC name is 7-N,7-N,17-N,17-N-tetrakis(3,4,5-trimethylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine.

Molecular Properties

Compound Name7-N,7-N,17-N,17-N-tetrakis(3,4,5-trimethylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
PubChem CID146497116
Molecular FormulaC56H54N2O
Molecular Weight771.06 g/mol
Exact Mass770.42
IUPAC Name7-N,7-N,17-N,17-N-tetrakis(3,4,5-trimethylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
SMILESCc1cc(N(c2cc(C)c(C)c(C)c2)c2ccc3cc4c(cc3c2)oc2cc3cc(N(c5cc(C)c(C)c(C)c5)c5cc(C)c(C)c(C)c5)ccc3cc24)cc(C)c1C
InChIInChI=1S/C56H54N2O/c1-31-17-49(18-32(2)39(31)9)57(50-19-33(3)40(10)34(4)20-50)47-15-13-43-27-53-54-28-44-14-16-48(26-46(44)30-56(54)59-55(53)29-45(43)25-47)58(51-21-35(5)41(11)36(6)22-51)52-23-37(7)42(12)38(8)24-52/h13-30H,1-12H3
InChIKeyZYICCLWCFAZWEK-UHFFFAOYSA-N
XLogP16.53
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.06
LogP ≤ 516.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-N,7-N,17-N,17-N-tetrakis(3,4,5-trimethylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine with MolForge

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Related Compounds

9-N,23-N-bis(4-fluorophenyl)-9-N,23-N-bis(3,4,5-trimethylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine
CID 155360369
8-N,23-N-diphenyl-8-N,23-N-bis(3,4,5-trimethylphenyl)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine
CID 155361500
8-N,8-N,23-N,23-N-tetrakis(3,4-dimethylphenyl)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine
CID 155362022
9-N,9-N,23-N,23-N-tetrakis(4-methylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
CID 146497288
8-N,23-N-bis[4-(trifluoromethyl)phenyl]-8-N,23-N-bis(3,4,5-trimethylphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine
CID 155361389
8-N-(4-methylphenyl)-23-N-[4-(trifluoromethyl)phenyl]-8-N,23-N-bis(3,4,5-trimethylphenyl)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine
CID 159306195
9-N,9-N,23-N,23-N-tetrakis(3,4,5-trimethylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1(17),2,4(13),5,7(12),8,10,15,19(28),20(25),21,23,26-tridecaene-9,23-diamine
CID 155360714
9-N-dibenzofuran-4-yl-9-N-phenyl-23-N,23-N-bis(3,4,5-trimethylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine
CID 155361936
7-N,7-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 146497236
8-N,23-N-bis(3,5-dimethylphenyl)-8-N,23-N-diphenyl-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine;8-N,23-N-diphenyl-8-N,23-N-bis(2,3,4-trimethylphenyl)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine;8-N,23-N-diphenyl-8-N,23-N-bis(3,4,5-trimethylphenyl)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine
CID 162086520
9-N,9-N-bis(4-methylphenyl)-23-N,23-N-bis(4-trimethylsilylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine
CID 160724691
9-N,23-N-bis(4-methylphenyl)-9-N,23-N-bis(3,4,5-trimethylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1(17),2,4(13),5,7(12),8,10,15,19(28),20(25),21,23,26-tridecaene-9,23-diamine
CID 155362200

Frequently Asked Questions

What is the IUPAC name of 7-N,7-N,17-N,17-N-tetrakis(3,4,5-trimethylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine?
The IUPAC name of 7-N,7-N,17-N,17-N-tetrakis(3,4,5-trimethylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine (CID 146497116) is 7-N,7-N,17-N,17-N-tetrakis(3,4,5-trimethylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine.
What is the SMILES notation for 7-N,7-N,17-N,17-N-tetrakis(3,4,5-trimethylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine?
The canonical SMILES for 7-N,7-N,17-N,17-N-tetrakis(3,4,5-trimethylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine is Cc1cc(N(c2cc(C)c(C)c(C)c2)c2ccc3cc4c(cc3c2)oc2cc3cc(N(c5cc(C)c(C)c(C)c5)c5cc(C)c(C)c(C)c5)ccc3cc24)cc(C)c1C.
What is the InChIKey of 7-N,7-N,17-N,17-N-tetrakis(3,4,5-trimethylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine?
The InChIKey is ZYICCLWCFAZWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H54N2O/c1-31-17-49(18-32(2)39(31)9)57(50-19-33(3)40(10)34(4)20-50)47-15-13-43-27-53-54-28-44-14-16-48(26-46(44)30-56(54)59-55(53)29-45(43)25-47)58(51-21-35(5)41(11)36(6)22-51)52-23-37(7)42(12)38(8)24-52/h13-30H,1-12H3.
What are the key properties of 7-N,7-N,17-N,17-N-tetrakis(3,4,5-trimethylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine?
7-N,7-N,17-N,17-N-tetrakis(3,4,5-trimethylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine has a molecular weight of 771.06 g/mol, XLogP of 16.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N,7-N,17-N,17-N-tetrakis(3,4,5-trimethylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine is sourced from PubChem (CID 146497116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).