7-N,17-N-bis(3-tert-butylnaphthalen-2-yl)-7-N,17-N-bis(4-methylphenyl)-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

C62H54N2O — CID 171729219

IUPAC7-N,17-N-bis(3-tert-butylnaphthalen-2-yl)-7-N,17-N-bis(4-methylphenyl)-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
SMILESCc1ccc(N(c2ccc3cc4c(cc3c2)oc2cc3cc(N(c5ccc(C)cc5)c5cc6ccccc6cc5C(C)(C)C)ccc3cc24)c2cc3ccccc3cc2C(C)(C)C)cc1
InChIInChI=1S/C62H54N2O/c1-39-17-23-49(24-18-39)63(57-35-43-15-11-9-13-41(43)33-55(57)61(3,4)5)51-27-21-45-31-53-54-32-46-22-28-52(30-48(46)38-60(54)65-59(53)37-47(45)29-51)64(50-25-19-40(2)20-26-50)58-36-44-16-12-10-14-42(44)34-56(58)62(6,7)8/h9-38H,1-8H3
InChIKeyWOSLDQCFLPEZIF-UHFFFAOYSA-N
MW843.13 g/mol
LogP18.35
Rot. Bonds6

About 7-N,17-N-bis(3-tert-butylnaphthalen-2-yl)-7-N,17-N-bis(4-methylphenyl)-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,17-N-bis(3-tert-butylnaphthalen-2-yl)-7-N,17-N-bis(4-methylphenyl)-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 171729219) has the molecular formula C62H54N2O and a molecular weight of 843.13 g/mol. Its IUPAC name is 7-N,17-N-bis(3-tert-butylnaphthalen-2-yl)-7-N,17-N-bis(4-methylphenyl)-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,17-N-bis(3-tert-butylnaphthalen-2-yl)-7-N,17-N-bis(4-methylphenyl)-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 CID171729219
Molecular FormulaC62H54N2O
Molecular Weight843.13 g/mol
Exact Mass842.42
IUPAC Name7-N,17-N-bis(3-tert-butylnaphthalen-2-yl)-7-N,17-N-bis(4-methylphenyl)-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
SMILESCc1ccc(N(c2ccc3cc4c(cc3c2)oc2cc3cc(N(c5ccc(C)cc5)c5cc6ccccc6cc5C(C)(C)C)ccc3cc24)c2cc3ccccc3cc2C(C)(C)C)cc1
InChIInChI=1S/C62H54N2O/c1-39-17-23-49(24-18-39)63(57-35-43-15-11-9-13-41(43)33-55(57)61(3,4)5)51-27-21-45-31-53-54-32-46-22-28-52(30-48(46)38-60(54)65-59(53)37-47(45)29-51)64(50-25-19-40(2)20-26-50)58-36-44-16-12-10-14-42(44)34-56(58)62(6,7)8/h9-38H,1-8H3
InChIKeyWOSLDQCFLPEZIF-UHFFFAOYSA-N
XLogP18.35
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.13
LogP ≤ 518.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-N,17-N-bis(3-tert-butylnaphthalen-2-yl)-7-N,17-N-bis(4-methylphenyl)-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,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
9-N,23-N-bis(4-tert-butylphenyl)-9-N,23-N-bis(3-phenylnaphthalen-2-yl)-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 171729263
9-N,25-N-bis(6-tert-butyldibenzofuran-4-yl)-9-N,25-N-diphenyl-14,20-dioxaoctacyclo[15.15.0.03,15.04,13.06,11.019,31.021,30.023,28]dotriaconta-1,3(15),4(13),5,7,9,11,16,18,21(30),22,24,26,28,31-pentadecaene-9,25-diamine
CID 146497473
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
9-N,23-N-bis(2,5-dimethylphenyl)-9-N,23-N-diphenyl-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 155359583
17-N-(4-tert-butylphenyl)-17-N-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-7-N-(2-phenylphenyl)-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 168753249
17-N-[2-(4-tert-butylphenyl)phenyl]-7-N,17-N-diphenyl-7-N-(2-phenylphenyl)-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 168753193
7-N,17-N-bis(2-tert-butyl-6-phenylphenyl)-7-N,17-N-bis(4-phenylphenyl)-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 168753317
7-N-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-17-N-(2-phenylphenyl)-17-N-(4-phenylphenyl)-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 168753134
7-N,17-N-bis(4-methyl-2-phenylphenyl)-7-N,17-N-bis(4-naphthalen-1-ylphenyl)-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 168753265
23-N-(2-tert-butylphenyl)-9-N,23-N-diphenyl-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 155644783
8-N,23-N-bis(2,3-dimethylphenyl)-8-N,23-N-bis(4-methylphenyl)-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 155362011

Frequently Asked Questions

What is the IUPAC name of 7-N,17-N-bis(3-tert-butylnaphthalen-2-yl)-7-N,17-N-bis(4-methylphenyl)-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,17-N-bis(3-tert-butylnaphthalen-2-yl)-7-N,17-N-bis(4-methylphenyl)-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 171729219) is 7-N,17-N-bis(3-tert-butylnaphthalen-2-yl)-7-N,17-N-bis(4-methylphenyl)-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,17-N-bis(3-tert-butylnaphthalen-2-yl)-7-N,17-N-bis(4-methylphenyl)-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,17-N-bis(3-tert-butylnaphthalen-2-yl)-7-N,17-N-bis(4-methylphenyl)-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 Cc1ccc(N(c2ccc3cc4c(cc3c2)oc2cc3cc(N(c5ccc(C)cc5)c5cc6ccccc6cc5C(C)(C)C)ccc3cc24)c2cc3ccccc3cc2C(C)(C)C)cc1.
What is the InChIKey of 7-N,17-N-bis(3-tert-butylnaphthalen-2-yl)-7-N,17-N-bis(4-methylphenyl)-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 WOSLDQCFLPEZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H54N2O/c1-39-17-23-49(24-18-39)63(57-35-43-15-11-9-13-41(43)33-55(57)61(3,4)5)51-27-21-45-31-53-54-32-46-22-28-52(30-48(46)38-60(54)65-59(53)37-47(45)29-51)64(50-25-19-40(2)20-26-50)58-36-44-16-12-10-14-42(44)34-56(58)62(6,7)8/h9-38H,1-8H3.
What are the key properties of 7-N,17-N-bis(3-tert-butylnaphthalen-2-yl)-7-N,17-N-bis(4-methylphenyl)-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,17-N-bis(3-tert-butylnaphthalen-2-yl)-7-N,17-N-bis(4-methylphenyl)-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 843.13 g/mol, XLogP of 18.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N,17-N-bis(3-tert-butylnaphthalen-2-yl)-7-N,17-N-bis(4-methylphenyl)-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 171729219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).