(1S,2S)-N,N'-diphenyl-1,2-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethane-1,2-diamine

C46H44N2 — CID 101190100

IUPAC(1S,2S)-N,N'-diphenyl-1,2-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethane-1,2-diamine
SMILESc1ccc(N[C@@H](c2cc3ccc2CCc2ccc(cc2)CC3)[C@@H](Nc2ccccc2)c2cc3ccc2CCc2ccc(cc2)CC3)cc1
InChIInChI=1S/C46H44N2/c1-3-7-41(8-4-1)47-45(43-31-37-21-19-33-11-15-35(16-12-33)23-27-39(43)29-25-37)46(48-42-9-5-2-6-10-42)44-32-38-22-20-34-13-17-36(18-14-34)24-28-40(44)30-26-38/h1-18,25-26,29-32,45-48H,19-24,27-28H2/t45-,46-/m0/s1
InChIKeyHBGZNNAYJMVWQS-ZYBCLOSLSA-N
MW624.87 g/mol
LogP10.46
Rot. Bonds7

About (1S,2S)-N,N'-diphenyl-1,2-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethane-1,2-diamine

(1S,2S)-N,N'-diphenyl-1,2-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethane-1,2-diamine (PubChem CID 101190100) has the molecular formula C46H44N2 and a molecular weight of 624.87 g/mol. Its IUPAC name is (1S,2S)-N,N'-diphenyl-1,2-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name(1S,2S)-N,N'-diphenyl-1,2-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethane-1,2-diamine
PubChem CID101190100
Molecular FormulaC46H44N2
Molecular Weight624.87 g/mol
Exact Mass624.35
IUPAC Name(1S,2S)-N,N'-diphenyl-1,2-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethane-1,2-diamine
SMILESc1ccc(N[C@@H](c2cc3ccc2CCc2ccc(cc2)CC3)[C@@H](Nc2ccccc2)c2cc3ccc2CCc2ccc(cc2)CC3)cc1
InChIInChI=1S/C46H44N2/c1-3-7-41(8-4-1)47-45(43-31-37-21-19-33-11-15-35(16-12-33)23-27-39(43)29-25-37)46(48-42-9-5-2-6-10-42)44-32-38-22-20-34-13-17-36(18-14-34)24-28-40(44)30-26-38/h1-18,25-26,29-32,45-48H,19-24,27-28H2/t45-,46-/m0/s1
InChIKeyHBGZNNAYJMVWQS-ZYBCLOSLSA-N
XLogP10.46
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.87
LogP ≤ 510.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,2S)-N,N'-diphenyl-1,2-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethane-1,2-diamine with MolForge

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Related Compounds

5-(1,1,1-trideuteriopropan-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene
CID 101091322
methyl-[11-[methyl(diphenyl)phosphaniumyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-diphenylphosphanium
CID 134851634
(1S,2R)-1,2-bis(2-methoxyphenyl)-N,N'-diphenylethane-1,2-diamine
CID 12543528
5,12-dibenzyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene
CID 101191154
dimethoxy-(12-propan-2-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)borane
CID 4093142
4-phenyl-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)triazole
CID 71612772
5-N,11-N-bis(2,4,6-trimethylphenyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,11-diamine
CID 138453906
5-(bromomethyl)tetracyclo[14.2.2.24,7.210,13]tetracosa-1(19),4,6,10(22),11,13(21),16(20),17,23-nonaene
CID 15184281
1,2-bis(4-fluorophenyl)-N,N'-diphenylethane-1,2-diamine
CID 11327045
(1S,2S)-2-anilino-1,2-diphenylethanol
CID 1236280
[3-benzoyl-2,4-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)cyclobutyl]-phenylmethanone
CID 122208536
N',N"-diphenylmethanetriamine
CID 89357309

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-N,N'-diphenyl-1,2-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethane-1,2-diamine?
The IUPAC name of (1S,2S)-N,N'-diphenyl-1,2-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethane-1,2-diamine (CID 101190100) is (1S,2S)-N,N'-diphenyl-1,2-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethane-1,2-diamine.
What is the SMILES notation for (1S,2S)-N,N'-diphenyl-1,2-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethane-1,2-diamine?
The canonical SMILES for (1S,2S)-N,N'-diphenyl-1,2-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethane-1,2-diamine is c1ccc(N[C@@H](c2cc3ccc2CCc2ccc(cc2)CC3)[C@@H](Nc2ccccc2)c2cc3ccc2CCc2ccc(cc2)CC3)cc1.
What is the InChIKey of (1S,2S)-N,N'-diphenyl-1,2-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethane-1,2-diamine?
The InChIKey is HBGZNNAYJMVWQS-ZYBCLOSLSA-N. The full InChI is InChI=1S/C46H44N2/c1-3-7-41(8-4-1)47-45(43-31-37-21-19-33-11-15-35(16-12-33)23-27-39(43)29-25-37)46(48-42-9-5-2-6-10-42)44-32-38-22-20-34-13-17-36(18-14-34)24-28-40(44)30-26-38/h1-18,25-26,29-32,45-48H,19-24,27-28H2/t45-,46-/m0/s1.
What are the key properties of (1S,2S)-N,N'-diphenyl-1,2-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethane-1,2-diamine?
(1S,2S)-N,N'-diphenyl-1,2-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethane-1,2-diamine has a molecular weight of 624.87 g/mol, XLogP of 10.46, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-N,N'-diphenyl-1,2-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethane-1,2-diamine is sourced from PubChem (CID 101190100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).