N-[4-[4-(4-cyclohexa-2,4-dien-1-ylanilino)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-(5,6-dihydronaphthalen-1-yl)-3,4,5,6-tetrahydrophenanthren-9-amine

C48H46N2 — CID 89298713

IUPACN-[4-[4-(4-cyclohexa-2,4-dien-1-ylanilino)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-(5,6-dihydronaphthalen-1-yl)-3,4,5,6-tetrahydrophenanthren-9-amine
SMILESC1=CCC(c2ccc(NC3=CC=C(C4=CC=C(N(c5cccc6c5C=CCC6)c5cc6c(c7c5C=CCC7)CCC=C6)CC4)CC3)cc2)C=C1
InChIInChI=1S/C48H46N2/c1-2-11-34(12-3-1)35-21-27-40(28-22-35)49-41-29-23-36(24-30-41)37-25-31-42(32-26-37)50(47-20-10-15-38-13-4-7-17-44(38)47)48-33-39-14-5-6-16-43(39)45-18-8-9-19-46(45)48/h1-3,5,7,9-11,14-15,17,19-23,25,27-29,31,33-34,49H,4,6,8,12-13,16,18,24,26,30,32H2
InChIKeyCWRMOHQKEDPSHS-UHFFFAOYSA-N
MW650.91 g/mol
LogP12.62
Rot. Bonds7

About N-[4-[4-(4-cyclohexa-2,4-dien-1-ylanilino)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-(5,6-dihydronaphthalen-1-yl)-3,4,5,6-tetrahydrophenanthren-9-amine

N-[4-[4-(4-cyclohexa-2,4-dien-1-ylanilino)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-(5,6-dihydronaphthalen-1-yl)-3,4,5,6-tetrahydrophenanthren-9-amine (PubChem CID 89298713) has the molecular formula C48H46N2 and a molecular weight of 650.91 g/mol. Its IUPAC name is N-[4-[4-(4-cyclohexa-2,4-dien-1-ylanilino)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-(5,6-dihydronaphthalen-1-yl)-3,4,5,6-tetrahydrophenanthren-9-amine.

Molecular Properties

Compound NameN-[4-[4-(4-cyclohexa-2,4-dien-1-ylanilino)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-(5,6-dihydronaphthalen-1-yl)-3,4,5,6-tetrahydrophenanthren-9-amine
PubChem CID89298713
Molecular FormulaC48H46N2
Molecular Weight650.91 g/mol
Exact Mass650.37
IUPAC NameN-[4-[4-(4-cyclohexa-2,4-dien-1-ylanilino)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-(5,6-dihydronaphthalen-1-yl)-3,4,5,6-tetrahydrophenanthren-9-amine
SMILESC1=CCC(c2ccc(NC3=CC=C(C4=CC=C(N(c5cccc6c5C=CCC6)c5cc6c(c7c5C=CCC7)CCC=C6)CC4)CC3)cc2)C=C1
InChIInChI=1S/C48H46N2/c1-2-11-34(12-3-1)35-21-27-40(28-22-35)49-41-29-23-36(24-30-41)37-25-31-42(32-26-37)50(47-20-10-15-38-13-4-7-17-44(38)47)48-33-39-14-5-6-16-43(39)45-18-8-9-19-46(45)48/h1-3,5,7,9-11,14-15,17,19-23,25,27-29,31,33-34,49H,4,6,8,12-13,16,18,24,26,30,32H2
InChIKeyCWRMOHQKEDPSHS-UHFFFAOYSA-N
XLogP12.62
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.91
LogP ≤ 512.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[4-[4-(4-cyclohexa-2,4-dien-1-ylanilino)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-(5,6-dihydronaphthalen-1-yl)-3,4,5,6-tetrahydrophenanthren-9-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-cyclohexa-2,4-dien-1-ylanilino)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-(5,6-dihydronaphthalen-1-yl)-3,4,5,6-tetrahydrophenanthren-9-amine?
The IUPAC name of N-[4-[4-(4-cyclohexa-2,4-dien-1-ylanilino)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-(5,6-dihydronaphthalen-1-yl)-3,4,5,6-tetrahydrophenanthren-9-amine (CID 89298713) is N-[4-[4-(4-cyclohexa-2,4-dien-1-ylanilino)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-(5,6-dihydronaphthalen-1-yl)-3,4,5,6-tetrahydrophenanthren-9-amine.
What is the SMILES notation for N-[4-[4-(4-cyclohexa-2,4-dien-1-ylanilino)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-(5,6-dihydronaphthalen-1-yl)-3,4,5,6-tetrahydrophenanthren-9-amine?
The canonical SMILES for N-[4-[4-(4-cyclohexa-2,4-dien-1-ylanilino)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-(5,6-dihydronaphthalen-1-yl)-3,4,5,6-tetrahydrophenanthren-9-amine is C1=CCC(c2ccc(NC3=CC=C(C4=CC=C(N(c5cccc6c5C=CCC6)c5cc6c(c7c5C=CCC7)CCC=C6)CC4)CC3)cc2)C=C1.
What is the InChIKey of N-[4-[4-(4-cyclohexa-2,4-dien-1-ylanilino)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-(5,6-dihydronaphthalen-1-yl)-3,4,5,6-tetrahydrophenanthren-9-amine?
The InChIKey is CWRMOHQKEDPSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46N2/c1-2-11-34(12-3-1)35-21-27-40(28-22-35)49-41-29-23-36(24-30-41)37-25-31-42(32-26-37)50(47-20-10-15-38-13-4-7-17-44(38)47)48-33-39-14-5-6-16-43(39)45-18-8-9-19-46(45)48/h1-3,5,7,9-11,14-15,17,19-23,25,27-29,31,33-34,49H,4,6,8,12-13,16,18,24,26,30,32H2.
What are the key properties of N-[4-[4-(4-cyclohexa-2,4-dien-1-ylanilino)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-(5,6-dihydronaphthalen-1-yl)-3,4,5,6-tetrahydrophenanthren-9-amine?
N-[4-[4-(4-cyclohexa-2,4-dien-1-ylanilino)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-(5,6-dihydronaphthalen-1-yl)-3,4,5,6-tetrahydrophenanthren-9-amine has a molecular weight of 650.91 g/mol, XLogP of 12.62, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-cyclohexa-2,4-dien-1-ylanilino)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-(5,6-dihydronaphthalen-1-yl)-3,4,5,6-tetrahydrophenanthren-9-amine is sourced from PubChem (CID 89298713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).