9-N,15-N-bis(4-tert-butylphenyl)-9-N,15-N-bis(3-methylphenyl)-12-naphthalen-1-yl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine

C64H57N3 — CID 146539723

IUPAC9-N,15-N-bis(4-tert-butylphenyl)-9-N,15-N-bis(3-methylphenyl)-12-naphthalen-1-yl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
SMILESCc1cccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4ccccc24)c2c4ccccc4c(N(c4ccc(C(C)(C)C)cc4)c4cccc(C)c4)cc2n3-c2cccc3ccccc23)c1
InChIInChI=1S/C64H57N3/c1-42-18-15-22-49(38-42)65(47-34-30-45(31-35-47)63(3,4)5)57-40-59-61(54-27-13-11-25-52(54)57)62-55-28-14-12-26-53(55)58(41-60(62)67(59)56-29-17-21-44-20-9-10-24-51(44)56)66(50-23-16-19-43(2)39-50)48-36-32-46(33-37-48)64(6,7)8/h9-41H,1-8H3
InChIKeyCVYABJJPSDKTPT-UHFFFAOYSA-N
MW868.18 g/mol
LogP18.39
Rot. Bonds7

About 9-N,15-N-bis(4-tert-butylphenyl)-9-N,15-N-bis(3-methylphenyl)-12-naphthalen-1-yl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine

9-N,15-N-bis(4-tert-butylphenyl)-9-N,15-N-bis(3-methylphenyl)-12-naphthalen-1-yl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine (PubChem CID 146539723) has the molecular formula C64H57N3 and a molecular weight of 868.18 g/mol. Its IUPAC name is 9-N,15-N-bis(4-tert-butylphenyl)-9-N,15-N-bis(3-methylphenyl)-12-naphthalen-1-yl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine.

Molecular Properties

Compound Name9-N,15-N-bis(4-tert-butylphenyl)-9-N,15-N-bis(3-methylphenyl)-12-naphthalen-1-yl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
PubChem CID146539723
Molecular FormulaC64H57N3
Molecular Weight868.18 g/mol
Exact Mass867.46
IUPAC Name9-N,15-N-bis(4-tert-butylphenyl)-9-N,15-N-bis(3-methylphenyl)-12-naphthalen-1-yl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
SMILESCc1cccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4ccccc24)c2c4ccccc4c(N(c4ccc(C(C)(C)C)cc4)c4cccc(C)c4)cc2n3-c2cccc3ccccc23)c1
InChIInChI=1S/C64H57N3/c1-42-18-15-22-49(38-42)65(47-34-30-45(31-35-47)63(3,4)5)57-40-59-61(54-27-13-11-25-52(54)57)62-55-28-14-12-26-53(55)58(41-60(62)67(59)56-29-17-21-44-20-9-10-24-51(44)56)66(50-23-16-19-43(2)39-50)48-36-32-46(33-37-48)64(6,7)8/h9-41H,1-8H3
InChIKeyCVYABJJPSDKTPT-UHFFFAOYSA-N
XLogP18.39
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.18
LogP ≤ 518.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-N,15-N-bis(4-tert-butylphenyl)-9-N,15-N-bis(3-methylphenyl)-12-naphthalen-1-yl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine with MolForge

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Related Compounds

9-N,15-N-bis(3-methylphenyl)-12-naphthalen-1-yl-9-N,15-N-bis(4-trimethylsilylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 153487452
1-N,3-N-bis(6-tert-butyl-9-naphthalen-1-ylcarbazol-3-yl)-3-N-naphthalen-1-yl-1-N-phenylbenzene-1,3-diamine
CID 88673327
6-methyl-N,9-dinaphthalen-1-yl-N-phenylcarbazol-3-amine
CID 58827494
9-N,9-N,15-N,15-N-tetrakis(4-tert-butylphenyl)-12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 153487448
N,N-bis(4-tert-butylphenyl)-3-methylaniline
CID 139326638
N,N-bis(3-methylphenyl)chrysen-6-amine
CID 23520689
N,N-bis(4-tert-butylphenyl)phenanthren-9-amine
CID 177481694
1-N,3-N,5-N-tris(6-tert-butyl-9-naphthalen-1-ylcarbazol-3-yl)-1-N,3-N,5-N-trinaphthalen-1-ylbenzene-1,3,5-triamine;1-N,3-N,5-N-tris(6-tert-butyl-9-naphthalen-1-ylcarbazol-3-yl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine;1-N,3-N,5-N-tris(6,9-diphenylcarbazol-3-yl)-1-N,3-N,5-N-trinaphthalen-1-ylbenzene-1,3,5-triamine;1-N,3-N,5-N-tris(6,9-diphenylcarbazol-3-yl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 159071607
12-[(E)-2-[4-(4-tert-butyl-N-(3-methylphenyl)anilino)naphthalen-1-yl]ethenyl]-N-(4-tert-butylphenyl)-N-(3-methylphenyl)chrysen-6-amine
CID 59412935
N-(3-methylphenyl)-N-phenanthren-2-ylphenanthren-1-amine
CID 140898016
3-N-(9-naphthalen-1-ylcarbazol-3-yl)-1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]benzene-1,3-diamine
CID 177275830
9-N,9-N,15-N,15-N,12-pentakis-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 153487388

Frequently Asked Questions

What is the IUPAC name of 9-N,15-N-bis(4-tert-butylphenyl)-9-N,15-N-bis(3-methylphenyl)-12-naphthalen-1-yl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine?
The IUPAC name of 9-N,15-N-bis(4-tert-butylphenyl)-9-N,15-N-bis(3-methylphenyl)-12-naphthalen-1-yl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine (CID 146539723) is 9-N,15-N-bis(4-tert-butylphenyl)-9-N,15-N-bis(3-methylphenyl)-12-naphthalen-1-yl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine.
What is the SMILES notation for 9-N,15-N-bis(4-tert-butylphenyl)-9-N,15-N-bis(3-methylphenyl)-12-naphthalen-1-yl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine?
The canonical SMILES for 9-N,15-N-bis(4-tert-butylphenyl)-9-N,15-N-bis(3-methylphenyl)-12-naphthalen-1-yl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine is Cc1cccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4ccccc24)c2c4ccccc4c(N(c4ccc(C(C)(C)C)cc4)c4cccc(C)c4)cc2n3-c2cccc3ccccc23)c1.
What is the InChIKey of 9-N,15-N-bis(4-tert-butylphenyl)-9-N,15-N-bis(3-methylphenyl)-12-naphthalen-1-yl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine?
The InChIKey is CVYABJJPSDKTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H57N3/c1-42-18-15-22-49(38-42)65(47-34-30-45(31-35-47)63(3,4)5)57-40-59-61(54-27-13-11-25-52(54)57)62-55-28-14-12-26-53(55)58(41-60(62)67(59)56-29-17-21-44-20-9-10-24-51(44)56)66(50-23-16-19-43(2)39-50)48-36-32-46(33-37-48)64(6,7)8/h9-41H,1-8H3.
What are the key properties of 9-N,15-N-bis(4-tert-butylphenyl)-9-N,15-N-bis(3-methylphenyl)-12-naphthalen-1-yl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine?
9-N,15-N-bis(4-tert-butylphenyl)-9-N,15-N-bis(3-methylphenyl)-12-naphthalen-1-yl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine has a molecular weight of 868.18 g/mol, XLogP of 18.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,15-N-bis(4-tert-butylphenyl)-9-N,15-N-bis(3-methylphenyl)-12-naphthalen-1-yl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine is sourced from PubChem (CID 146539723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).