N-(3-tert-butylnaphthalen-2-yl)-N-(4-tert-butylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-amine

C42H38N2 — CID 171728519

IUPACN-(3-tert-butylnaphthalen-2-yl)-N-(4-tert-butylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-amine
SMILESCC(C)(C)c1ccc(N(c2cc3c4ccccc4n4c5ccccc5c(c2)c34)c2cc3ccccc3cc2C(C)(C)C)cc1
InChIInChI=1S/C42H38N2/c1-41(2,3)29-19-21-30(22-20-29)43(39-24-28-14-8-7-13-27(28)23-36(39)42(4,5)6)31-25-34-32-15-9-11-17-37(32)44-38-18-12-10-16-33(38)35(26-31)40(34)44/h7-26H,1-6H3
InChIKeyHCYGITDXHIJSDG-UHFFFAOYSA-N
MW570.78 g/mol
LogP12.05
Rot. Bonds3

About N-(3-tert-butylnaphthalen-2-yl)-N-(4-tert-butylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-amine

N-(3-tert-butylnaphthalen-2-yl)-N-(4-tert-butylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-amine (PubChem CID 171728519) has the molecular formula C42H38N2 and a molecular weight of 570.78 g/mol. Its IUPAC name is N-(3-tert-butylnaphthalen-2-yl)-N-(4-tert-butylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-amine.

Molecular Properties

Compound NameN-(3-tert-butylnaphthalen-2-yl)-N-(4-tert-butylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-amine
PubChem CID171728519
Molecular FormulaC42H38N2
Molecular Weight570.78 g/mol
Exact Mass570.30
IUPAC NameN-(3-tert-butylnaphthalen-2-yl)-N-(4-tert-butylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-amine
SMILESCC(C)(C)c1ccc(N(c2cc3c4ccccc4n4c5ccccc5c(c2)c34)c2cc3ccccc3cc2C(C)(C)C)cc1
InChIInChI=1S/C42H38N2/c1-41(2,3)29-19-21-30(22-20-29)43(39-24-28-14-8-7-13-27(28)23-36(39)42(4,5)6)31-25-34-32-15-9-11-17-37(32)44-38-18-12-10-16-33(38)35(26-31)40(34)44/h7-26H,1-6H3
InChIKeyHCYGITDXHIJSDG-UHFFFAOYSA-N
XLogP12.05
TPSA7.65 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.78
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-(3-tert-butylnaphthalen-2-yl)-N-(4-tert-butylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-amine with MolForge

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Related Compounds

6-N,14-N-bis(4-tert-butylphenyl)-6-N,14-N-diphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-6,14-diamine
CID 146376272
N,N-bis(4-tert-butylphenyl)phenanthren-9-amine
CID 177481694
5,10-ditert-butyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 102489233
N-phenyl-N-(1-trimethylsilylnaphthalen-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-amine
CID 171729345
N-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-14,24,29-tritert-butyl-N-(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6(11),7,9,12(32),13,15,17,21(26),22,24,27(31),28-pentadecaen-8-amine
CID 166584284
7,22-ditert-butyl-13-N,28-N-bis(3-tert-butylnaphthalen-2-yl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine
CID 171728798
8-N,8-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine
CID 138745109
6-N,16-N-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-6-N,16-N-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,16-diamine
CID 166031794
9,14,24-tritert-butyl-N,N-diphenyl-5,20-diazadecacyclo[18.14.1.15,12.02,19.04,17.06,11.021,26.027,35.029,34.016,36]hexatriaconta-1(35),2(19),3,6(11),7,9,12(36),13,15,17,21(26),22,24,27,29,31,33-heptadecaen-7-amine
CID 169055974
9,14,24-tritert-butyl-N,N-diphenyl-5,20-diazadecacyclo[18.14.1.15,12.02,19.04,17.06,11.021,26.027,35.028,33.016,36]hexatriaconta-1(34),2,4(17),6(11),7,9,12(36),13,15,18,21(26),22,24,27(35),28,30,32-heptadecaen-22-amine
CID 169057542
14-tert-butyl-6,22-di(carbazol-9-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-tert-butyl-6-N,6-N,22-N,22-N-tetrakis(4-tert-butylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine;14-tert-butyl-6-N,6-N,22-N,22-N-tetraphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine
CID 158850592
9,14-ditert-butyl-N,N-diphenyl-5,20-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.033,38.016,40]tetraconta-1(39),2(19),3,6(11),7,9,12(40),13,15,17,21,23,25,27,29,31,33,35,37-nonadecaen-7-amine
CID 169056423

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butylnaphthalen-2-yl)-N-(4-tert-butylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-amine?
The IUPAC name of N-(3-tert-butylnaphthalen-2-yl)-N-(4-tert-butylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-amine (CID 171728519) is N-(3-tert-butylnaphthalen-2-yl)-N-(4-tert-butylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-amine.
What is the SMILES notation for N-(3-tert-butylnaphthalen-2-yl)-N-(4-tert-butylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-amine?
The canonical SMILES for N-(3-tert-butylnaphthalen-2-yl)-N-(4-tert-butylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-amine is CC(C)(C)c1ccc(N(c2cc3c4ccccc4n4c5ccccc5c(c2)c34)c2cc3ccccc3cc2C(C)(C)C)cc1.
What is the InChIKey of N-(3-tert-butylnaphthalen-2-yl)-N-(4-tert-butylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-amine?
The InChIKey is HCYGITDXHIJSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N2/c1-41(2,3)29-19-21-30(22-20-29)43(39-24-28-14-8-7-13-27(28)23-36(39)42(4,5)6)31-25-34-32-15-9-11-17-37(32)44-38-18-12-10-16-33(38)35(26-31)40(34)44/h7-26H,1-6H3.
What are the key properties of N-(3-tert-butylnaphthalen-2-yl)-N-(4-tert-butylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-amine?
N-(3-tert-butylnaphthalen-2-yl)-N-(4-tert-butylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-amine has a molecular weight of 570.78 g/mol, XLogP of 12.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butylnaphthalen-2-yl)-N-(4-tert-butylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-amine is sourced from PubChem (CID 171728519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).