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

C50H58N2 — CID 70836938

IUPAC6-N,12-N-bis(4-tert-butylcyclohexa-1,5-dien-1-yl)-6-N,12-N-di(cyclohexa-2,4-dien-1-yl)-4a,4b,5,12a-tetrahydrochrysene-6,12-diamine
SMILESCC(C)(C)C1C=CC(N(C2=CC3=c4ccccc4=C(N(C4=CCC(C(C)(C)C)C=C4)C4C=CC=CC4)CC3C3C=CC=CC23)C2C=CC=CC2)=CC1
InChIInChI=1S/C50H58N2/c1-49(2,3)35-25-29-39(30-26-35)51(37-17-9-7-10-18-37)47-33-45-42-22-14-16-24-44(42)48(34-46(45)41-21-13-15-23-43(41)47)52(38-19-11-8-12-20-38)40-31-27-36(28-32-40)50(4,5)6/h7-17,19,21-25,27,29-33,35-38,41,43,46H,18,20,26,28,34H2,1-6H3
InChIKeyCODMGKYHSGAMLT-UHFFFAOYSA-N
MW687.03 g/mol
LogP10.61
Rot. Bonds6

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

6-N,12-N-bis(4-tert-butylcyclohexa-1,5-dien-1-yl)-6-N,12-N-di(cyclohexa-2,4-dien-1-yl)-4a,4b,5,12a-tetrahydrochrysene-6,12-diamine (PubChem CID 70836938) has the molecular formula C50H58N2 and a molecular weight of 687.03 g/mol. Its IUPAC name is 6-N,12-N-bis(4-tert-butylcyclohexa-1,5-dien-1-yl)-6-N,12-N-di(cyclohexa-2,4-dien-1-yl)-4a,4b,5,12a-tetrahydrochrysene-6,12-diamine.

Molecular Properties

Compound Name6-N,12-N-bis(4-tert-butylcyclohexa-1,5-dien-1-yl)-6-N,12-N-di(cyclohexa-2,4-dien-1-yl)-4a,4b,5,12a-tetrahydrochrysene-6,12-diamine
PubChem CID70836938
Molecular FormulaC50H58N2
Molecular Weight687.03 g/mol
Exact Mass686.46
IUPAC Name6-N,12-N-bis(4-tert-butylcyclohexa-1,5-dien-1-yl)-6-N,12-N-di(cyclohexa-2,4-dien-1-yl)-4a,4b,5,12a-tetrahydrochrysene-6,12-diamine
SMILESCC(C)(C)C1C=CC(N(C2=CC3=c4ccccc4=C(N(C4=CCC(C(C)(C)C)C=C4)C4C=CC=CC4)CC3C3C=CC=CC23)C2C=CC=CC2)=CC1
InChIInChI=1S/C50H58N2/c1-49(2,3)35-25-29-39(30-26-35)51(37-17-9-7-10-18-37)47-33-45-42-22-14-16-24-44(42)48(34-46(45)41-21-13-15-23-43(41)47)52(38-19-11-8-12-20-38)40-31-27-36(28-32-40)50(4,5)6/h7-17,19,21-25,27,29-33,35-38,41,43,46H,18,20,26,28,34H2,1-6H3
InChIKeyCODMGKYHSGAMLT-UHFFFAOYSA-N
XLogP10.61
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.03
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-N,12-N-bis(4-tert-butylcyclohexa-1,5-dien-1-yl)-6-N,12-N-di(cyclohexa-2,4-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-bis(4-tert-butylcyclohexa-1,5-dien-1-yl)-6-N,12-N-di(cyclohexa-2,4-dien-1-yl)-4a,4b,5,12a-tetrahydrochrysene-6,12-diamine?
The IUPAC name of 6-N,12-N-bis(4-tert-butylcyclohexa-1,5-dien-1-yl)-6-N,12-N-di(cyclohexa-2,4-dien-1-yl)-4a,4b,5,12a-tetrahydrochrysene-6,12-diamine (CID 70836938) is 6-N,12-N-bis(4-tert-butylcyclohexa-1,5-dien-1-yl)-6-N,12-N-di(cyclohexa-2,4-dien-1-yl)-4a,4b,5,12a-tetrahydrochrysene-6,12-diamine.
What is the SMILES notation for 6-N,12-N-bis(4-tert-butylcyclohexa-1,5-dien-1-yl)-6-N,12-N-di(cyclohexa-2,4-dien-1-yl)-4a,4b,5,12a-tetrahydrochrysene-6,12-diamine?
The canonical SMILES for 6-N,12-N-bis(4-tert-butylcyclohexa-1,5-dien-1-yl)-6-N,12-N-di(cyclohexa-2,4-dien-1-yl)-4a,4b,5,12a-tetrahydrochrysene-6,12-diamine is CC(C)(C)C1C=CC(N(C2=CC3=c4ccccc4=C(N(C4=CCC(C(C)(C)C)C=C4)C4C=CC=CC4)CC3C3C=CC=CC23)C2C=CC=CC2)=CC1.
What is the InChIKey of 6-N,12-N-bis(4-tert-butylcyclohexa-1,5-dien-1-yl)-6-N,12-N-di(cyclohexa-2,4-dien-1-yl)-4a,4b,5,12a-tetrahydrochrysene-6,12-diamine?
The InChIKey is CODMGKYHSGAMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58N2/c1-49(2,3)35-25-29-39(30-26-35)51(37-17-9-7-10-18-37)47-33-45-42-22-14-16-24-44(42)48(34-46(45)41-21-13-15-23-43(41)47)52(38-19-11-8-12-20-38)40-31-27-36(28-32-40)50(4,5)6/h7-17,19,21-25,27,29-33,35-38,41,43,46H,18,20,26,28,34H2,1-6H3.
What are the key properties of 6-N,12-N-bis(4-tert-butylcyclohexa-1,5-dien-1-yl)-6-N,12-N-di(cyclohexa-2,4-dien-1-yl)-4a,4b,5,12a-tetrahydrochrysene-6,12-diamine?
6-N,12-N-bis(4-tert-butylcyclohexa-1,5-dien-1-yl)-6-N,12-N-di(cyclohexa-2,4-dien-1-yl)-4a,4b,5,12a-tetrahydrochrysene-6,12-diamine has a molecular weight of 687.03 g/mol, XLogP of 10.61, 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-bis(4-tert-butylcyclohexa-1,5-dien-1-yl)-6-N,12-N-di(cyclohexa-2,4-dien-1-yl)-4a,4b,5,12a-tetrahydrochrysene-6,12-diamine is sourced from PubChem (CID 70836938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).