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

C55H53N3 — CID 102413895

IUPAC10,18-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
SMILESC[C@H](N/C1=N/Cc2c(-c3ccc(C(C)(C)C)cc3)cc3ccccc3c2-c2c(c(-c3ccc(C(C)(C)C)cc3)cc3ccccc23)CN1)c1cccc2ccccc12
InChIInChI=1S/C55H53N3/c1-35(43-22-14-18-36-15-8-11-19-44(36)43)58-53-56-33-49-47(37-23-27-41(28-24-37)54(2,3)4)31-39-16-9-12-20-45(39)51(49)52-46-21-13-10-17-40(46)32-48(50(52)34-57-53)38-25-29-42(30-26-38)55(5,6)7/h8-32,35H,33-34H2,1-7H3,(H2,56,57,58)/t35-/m0/s1
InChIKeyUMHYMBKVLOKOSC-DHUJRADRSA-N
MW756.05 g/mol
LogP14.05
Rot. Bonds4

About 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

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 (PubChem CID 102413895) has the molecular formula C55H53N3 and a molecular weight of 756.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10,18-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
PubChem CID102413895
Molecular FormulaC55H53N3
Molecular Weight756.05 g/mol
Exact Mass755.42
IUPAC Name10,18-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
SMILESC[C@H](N/C1=N/Cc2c(-c3ccc(C(C)(C)C)cc3)cc3ccccc3c2-c2c(c(-c3ccc(C(C)(C)C)cc3)cc3ccccc23)CN1)c1cccc2ccccc12
InChIInChI=1S/C55H53N3/c1-35(43-22-14-18-36-15-8-11-19-44(36)43)58-53-56-33-49-47(37-23-27-41(28-24-37)54(2,3)4)31-39-16-9-12-20-45(39)51(49)52-46-21-13-10-17-40(46)32-48(50(52)34-57-53)38-25-29-42(30-26-38)55(5,6)7/h8-32,35H,33-34H2,1-7H3,(H2,56,57,58)/t35-/m0/s1
InChIKeyUMHYMBKVLOKOSC-DHUJRADRSA-N
XLogP14.05
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.05
LogP ≤ 514.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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
1-(4-tert-butylphenyl)-N-(1-naphthalen-1-ylethyl)ethanamine
CID 22011088
2-[4-(4-tert-butylphenyl)-3-(2-methoxyethoxy)naphthalen-2-yl]-4,5-dihydro-1H-imidazole
CID 18476336
1,2-bis(4-tert-butylphenyl)naphthalene
CID 163894539
2-(4-tert-butylphenyl)-10-[2-(4-tert-butylphenyl)-4-phenylbenzo[g]quinolin-10-yl]-4-phenylbenzo[g]quinoline
CID 177454464
9-(4-tert-butylphenyl)-10-phenanthren-9-ylanthracene
CID 59592442
10',16'-bis(4-fluorophenyl)-13,13'-spirobi[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 101243212
2,3-bis(4-tert-butylphenyl)-1-iodonaphthalene
CID 141284541
1-(4-tert-butylphenyl)phenanthrene
CID 160779403

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)c1cccc2ccccc12.
What is the InChIKey of 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?
The InChIKey is UMHYMBKVLOKOSC-DHUJRADRSA-N. The full InChI is InChI=1S/C55H53N3/c1-35(43-22-14-18-36-15-8-11-19-44(36)43)58-53-56-33-49-47(37-23-27-41(28-24-37)54(2,3)4)31-39-16-9-12-20-45(39)51(49)52-46-21-13-10-17-40(46)32-48(50(52)34-57-53)38-25-29-42(30-26-38)55(5,6)7/h8-32,35H,33-34H2,1-7H3,(H2,56,57,58)/t35-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 756.05 g/mol, XLogP of 14.05, 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-[(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 is sourced from PubChem (CID 102413895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).