10,18-bis(4-tert-butylphenyl)-N-[(1R)-1-phenylethyl]-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,13,18,20,22,24-undecaen-14-amine

C51H51N3 — CID 102413892

IUPAC10,18-bis(4-tert-butylphenyl)-N-[(1R)-1-phenylethyl]-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,13,18,20,22,24-undecaen-14-amine
SMILESC[C@@H](N/C1=N/Cc2c(-c3ccc(C(C)(C)C)cc3)cc3ccccc3c2-c2c(c(-c3ccc(C(C)(C)C)cc3)cc3ccccc23)CN1)c1ccccc1
InChIInChI=1S/C51H51N3/c1-33(34-15-9-8-10-16-34)54-49-52-31-45-43(35-21-25-39(26-22-35)50(2,3)4)29-37-17-11-13-19-41(37)47(45)48-42-20-14-12-18-38(42)30-44(46(48)32-53-49)36-23-27-40(28-24-36)51(5,6)7/h8-30,33H,31-32H2,1-7H3,(H2,52,53,54)/t33-/m1/s1
InChIKeyOHDQEPVMHFPGJW-MGBGTMOVSA-N
MW705.99 g/mol
LogP12.90
Rot. Bonds4

About 10,18-bis(4-tert-butylphenyl)-N-[(1R)-1-phenylethyl]-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,13,18,20,22,24-undecaen-14-amine

10,18-bis(4-tert-butylphenyl)-N-[(1R)-1-phenylethyl]-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,13,18,20,22,24-undecaen-14-amine (PubChem CID 102413892) has the molecular formula C51H51N3 and a molecular weight of 705.99 g/mol. Its IUPAC name is 10,18-bis(4-tert-butylphenyl)-N-[(1R)-1-phenylethyl]-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,13,18,20,22,24-undecaen-14-amine.

Molecular Properties

Compound Name10,18-bis(4-tert-butylphenyl)-N-[(1R)-1-phenylethyl]-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,13,18,20,22,24-undecaen-14-amine
PubChem CID102413892
Molecular FormulaC51H51N3
Molecular Weight705.99 g/mol
Exact Mass705.41
IUPAC Name10,18-bis(4-tert-butylphenyl)-N-[(1R)-1-phenylethyl]-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,13,18,20,22,24-undecaen-14-amine
SMILESC[C@@H](N/C1=N/Cc2c(-c3ccc(C(C)(C)C)cc3)cc3ccccc3c2-c2c(c(-c3ccc(C(C)(C)C)cc3)cc3ccccc23)CN1)c1ccccc1
InChIInChI=1S/C51H51N3/c1-33(34-15-9-8-10-16-34)54-49-52-31-45-43(35-21-25-39(26-22-35)50(2,3)4)29-37-17-11-13-19-41(37)47(45)48-42-20-14-12-18-38(42)30-44(46(48)32-53-49)36-23-27-40(28-24-36)51(5,6)7/h8-30,33H,31-32H2,1-7H3,(H2,52,53,54)/t33-/m1/s1
InChIKeyOHDQEPVMHFPGJW-MGBGTMOVSA-N
XLogP12.90
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.99
LogP ≤ 512.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 10,18-bis(4-tert-butylphenyl)-N-[(1R)-1-phenylethyl]-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,13,18,20,22,24-undecaen-14-amine with MolForge

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Related Compounds

10,18-bis(4-tert-butylphenyl)-N-[(1S)-1-naphthalen-1-ylethyl]-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,13,18,20,22,24-undecaen-14-amine
CID 102413895
N-benzhydryl-10,18-bis[4-(trifluoromethyl)phenyl]-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,13,18,20,22,24-undecaen-14-amine
CID 11343306
10,16-bis(4-tert-butylphenyl)-13,13-dimethyl-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 58321082
10,18-bis[4-(3,5-ditert-butylphenyl)phenyl]-N-methyl-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-imine
CID 136668980
2-(4-tert-butylphenyl)-10-[2-(4-tert-butylphenyl)-4-phenylbenzo[g]quinolin-10-yl]-4-phenylbenzo[g]quinoline
CID 177454464
N-(1-phenylethyl)benzo[h]azulen-1-amine
CID 140974592
2-[4-(4-tert-butylphenyl)-3-(2-methoxyethoxy)naphthalen-2-yl]-4,5-dihydro-1H-imidazole
CID 18476336
9-(4-tert-butylphenyl)-10-phenanthren-9-ylanthracene
CID 59592442
2,3-bis(4-tert-butylphenyl)-1-iodonaphthalene
CID 141284541
5-(4-tert-butylphenyl)-2-(4-phenylphenyl)-1,10-phenanthroline
CID 175588713
1,2-bis(4-tert-butylphenyl)naphthalene
CID 163894539
1-(3-tert-butyl-2,5-dimethylphenyl)-N-(1-phenylethyl)naphthalen-2-amine
CID 135160160

Frequently Asked Questions

What is the IUPAC name of 10,18-bis(4-tert-butylphenyl)-N-[(1R)-1-phenylethyl]-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,13,18,20,22,24-undecaen-14-amine?
The IUPAC name of 10,18-bis(4-tert-butylphenyl)-N-[(1R)-1-phenylethyl]-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,13,18,20,22,24-undecaen-14-amine (CID 102413892) is 10,18-bis(4-tert-butylphenyl)-N-[(1R)-1-phenylethyl]-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,13,18,20,22,24-undecaen-14-amine.
What is the SMILES notation for 10,18-bis(4-tert-butylphenyl)-N-[(1R)-1-phenylethyl]-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,13,18,20,22,24-undecaen-14-amine?
The canonical SMILES for 10,18-bis(4-tert-butylphenyl)-N-[(1R)-1-phenylethyl]-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,13,18,20,22,24-undecaen-14-amine is C[C@@H](N/C1=N/Cc2c(-c3ccc(C(C)(C)C)cc3)cc3ccccc3c2-c2c(c(-c3ccc(C(C)(C)C)cc3)cc3ccccc23)CN1)c1ccccc1.
What is the InChIKey of 10,18-bis(4-tert-butylphenyl)-N-[(1R)-1-phenylethyl]-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,13,18,20,22,24-undecaen-14-amine?
The InChIKey is OHDQEPVMHFPGJW-MGBGTMOVSA-N. The full InChI is InChI=1S/C51H51N3/c1-33(34-15-9-8-10-16-34)54-49-52-31-45-43(35-21-25-39(26-22-35)50(2,3)4)29-37-17-11-13-19-41(37)47(45)48-42-20-14-12-18-38(42)30-44(46(48)32-53-49)36-23-27-40(28-24-36)51(5,6)7/h8-30,33H,31-32H2,1-7H3,(H2,52,53,54)/t33-/m1/s1.
What are the key properties of 10,18-bis(4-tert-butylphenyl)-N-[(1R)-1-phenylethyl]-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,13,18,20,22,24-undecaen-14-amine?
10,18-bis(4-tert-butylphenyl)-N-[(1R)-1-phenylethyl]-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,13,18,20,22,24-undecaen-14-amine has a molecular weight of 705.99 g/mol, XLogP of 12.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10,18-bis(4-tert-butylphenyl)-N-[(1R)-1-phenylethyl]-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,13,18,20,22,24-undecaen-14-amine is sourced from PubChem (CID 102413892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).