6-N,12-N-di(cyclohexa-2,4-dien-1-yl)-6-N,12-N-bis(4-methylcyclohexa-1,5-dien-1-yl)-4a,4b,5,12a-tetrahydrochrysene-6,12-diamine

C44H46N2 — CID 70837000

IUPAC6-N,12-N-di(cyclohexa-2,4-dien-1-yl)-6-N,12-N-bis(4-methylcyclohexa-1,5-dien-1-yl)-4a,4b,5,12a-tetrahydrochrysene-6,12-diamine
SMILESCC1C=CC(N(C2=CC3=c4ccccc4=C(N(C4=CCC(C)C=C4)C4C=CC=CC4)CC3C3C=CC=CC23)C2C=CC=CC2)=CC1
InChIInChI=1S/C44H46N2/c1-31-21-25-35(26-22-31)45(33-13-5-3-6-14-33)43-29-41-38-18-10-12-20-40(38)44(30-42(41)37-17-9-11-19-39(37)43)46(34-15-7-4-8-16-34)36-27-23-32(2)24-28-36/h3-13,15,17-21,23,25-29,31-34,37,39,42H,14,16,22,24,30H2,1-2H3
InChIKeyWCAWOPGBDHBERO-UHFFFAOYSA-N
MW602.87 g/mol
LogP8.55
Rot. Bonds6

About 6-N,12-N-di(cyclohexa-2,4-dien-1-yl)-6-N,12-N-bis(4-methylcyclohexa-1,5-dien-1-yl)-4a,4b,5,12a-tetrahydrochrysene-6,12-diamine

6-N,12-N-di(cyclohexa-2,4-dien-1-yl)-6-N,12-N-bis(4-methylcyclohexa-1,5-dien-1-yl)-4a,4b,5,12a-tetrahydrochrysene-6,12-diamine (PubChem CID 70837000) has the molecular formula C44H46N2 and a molecular weight of 602.87 g/mol. Its IUPAC name is 6-N,12-N-di(cyclohexa-2,4-dien-1-yl)-6-N,12-N-bis(4-methylcyclohexa-1,5-dien-1-yl)-4a,4b,5,12a-tetrahydrochrysene-6,12-diamine.

Molecular Properties

Compound Name6-N,12-N-di(cyclohexa-2,4-dien-1-yl)-6-N,12-N-bis(4-methylcyclohexa-1,5-dien-1-yl)-4a,4b,5,12a-tetrahydrochrysene-6,12-diamine
PubChem CID70837000
Molecular FormulaC44H46N2
Molecular Weight602.87 g/mol
Exact Mass602.37
IUPAC Name6-N,12-N-di(cyclohexa-2,4-dien-1-yl)-6-N,12-N-bis(4-methylcyclohexa-1,5-dien-1-yl)-4a,4b,5,12a-tetrahydrochrysene-6,12-diamine
SMILESCC1C=CC(N(C2=CC3=c4ccccc4=C(N(C4=CCC(C)C=C4)C4C=CC=CC4)CC3C3C=CC=CC23)C2C=CC=CC2)=CC1
InChIInChI=1S/C44H46N2/c1-31-21-25-35(26-22-31)45(33-13-5-3-6-14-33)43-29-41-38-18-10-12-20-40(38)44(30-42(41)37-17-9-11-19-39(37)43)46(34-15-7-4-8-16-34)36-27-23-32(2)24-28-36/h3-13,15,17-21,23,25-29,31-34,37,39,42H,14,16,22,24,30H2,1-2H3
InChIKeyWCAWOPGBDHBERO-UHFFFAOYSA-N
XLogP8.55
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.87
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-N,12-N-di(cyclohexa-2,4-dien-1-yl)-6-N,12-N-bis(4-methylcyclohexa-1,5-dien-1-yl)-4a,4b,5,12a-tetrahydrochrysene-6,12-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N,12-N-di(cyclohexa-2,4-dien-1-yl)-6-N,12-N-bis(4-methylcyclohexa-1,5-dien-1-yl)-4a,4b,5,12a-tetrahydrochrysene-6,12-diamine?
The IUPAC name of 6-N,12-N-di(cyclohexa-2,4-dien-1-yl)-6-N,12-N-bis(4-methylcyclohexa-1,5-dien-1-yl)-4a,4b,5,12a-tetrahydrochrysene-6,12-diamine (CID 70837000) is 6-N,12-N-di(cyclohexa-2,4-dien-1-yl)-6-N,12-N-bis(4-methylcyclohexa-1,5-dien-1-yl)-4a,4b,5,12a-tetrahydrochrysene-6,12-diamine.
What is the SMILES notation for 6-N,12-N-di(cyclohexa-2,4-dien-1-yl)-6-N,12-N-bis(4-methylcyclohexa-1,5-dien-1-yl)-4a,4b,5,12a-tetrahydrochrysene-6,12-diamine?
The canonical SMILES for 6-N,12-N-di(cyclohexa-2,4-dien-1-yl)-6-N,12-N-bis(4-methylcyclohexa-1,5-dien-1-yl)-4a,4b,5,12a-tetrahydrochrysene-6,12-diamine is CC1C=CC(N(C2=CC3=c4ccccc4=C(N(C4=CCC(C)C=C4)C4C=CC=CC4)CC3C3C=CC=CC23)C2C=CC=CC2)=CC1.
What is the InChIKey of 6-N,12-N-di(cyclohexa-2,4-dien-1-yl)-6-N,12-N-bis(4-methylcyclohexa-1,5-dien-1-yl)-4a,4b,5,12a-tetrahydrochrysene-6,12-diamine?
The InChIKey is WCAWOPGBDHBERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N2/c1-31-21-25-35(26-22-31)45(33-13-5-3-6-14-33)43-29-41-38-18-10-12-20-40(38)44(30-42(41)37-17-9-11-19-39(37)43)46(34-15-7-4-8-16-34)36-27-23-32(2)24-28-36/h3-13,15,17-21,23,25-29,31-34,37,39,42H,14,16,22,24,30H2,1-2H3.
What are the key properties of 6-N,12-N-di(cyclohexa-2,4-dien-1-yl)-6-N,12-N-bis(4-methylcyclohexa-1,5-dien-1-yl)-4a,4b,5,12a-tetrahydrochrysene-6,12-diamine?
6-N,12-N-di(cyclohexa-2,4-dien-1-yl)-6-N,12-N-bis(4-methylcyclohexa-1,5-dien-1-yl)-4a,4b,5,12a-tetrahydrochrysene-6,12-diamine has a molecular weight of 602.87 g/mol, XLogP of 8.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,12-N-di(cyclohexa-2,4-dien-1-yl)-6-N,12-N-bis(4-methylcyclohexa-1,5-dien-1-yl)-4a,4b,5,12a-tetrahydrochrysene-6,12-diamine is sourced from PubChem (CID 70837000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).