2-N,7-N-bis(4,4a,5,6-tetrahydronaphthalen-2-yl)-2-N,7-N-di(cyclohexa-2,4-dien-1-yl)-9,9-dimethyl-1,5,6,9a-tetrahydrofluorene-2,7-diamine

C47H52N2 — CID 89017121

IUPAC2-N,7-N-bis(4,4a,5,6-tetrahydronaphthalen-2-yl)-2-N,7-N-di(cyclohexa-2,4-dien-1-yl)-9,9-dimethyl-1,5,6,9a-tetrahydrofluorene-2,7-diamine
SMILESCC1(C)C2=C(CCC(N(C3=CCC4CCC=CC4=C3)C3C=CC=CC3)=C2)C2=CC=C(N(C3=CCC4CCC=CC4=C3)C3C=CC=CC3)CC21
InChIInChI=1S/C47H52N2/c1-47(2)45-31-41(48(37-17-5-3-6-18-37)39-23-21-33-13-9-11-15-35(33)29-39)25-27-43(45)44-28-26-42(32-46(44)47)49(38-19-7-4-8-20-38)40-24-22-34-14-10-12-16-36(34)30-40/h3-8,11-12,15-17,19,23-25,27,29-30,32-34,37-38,45H,9-10,13-14,18,20-22,26,28,31H2,1-2H3
InChIKeyLJNUVKBYMJJEPK-UHFFFAOYSA-N
MW644.95 g/mol
LogP11.56
Rot. Bonds6

About 2-N,7-N-bis(4,4a,5,6-tetrahydronaphthalen-2-yl)-2-N,7-N-di(cyclohexa-2,4-dien-1-yl)-9,9-dimethyl-1,5,6,9a-tetrahydrofluorene-2,7-diamine

2-N,7-N-bis(4,4a,5,6-tetrahydronaphthalen-2-yl)-2-N,7-N-di(cyclohexa-2,4-dien-1-yl)-9,9-dimethyl-1,5,6,9a-tetrahydrofluorene-2,7-diamine (PubChem CID 89017121) has the molecular formula C47H52N2 and a molecular weight of 644.95 g/mol. Its IUPAC name is 2-N,7-N-bis(4,4a,5,6-tetrahydronaphthalen-2-yl)-2-N,7-N-di(cyclohexa-2,4-dien-1-yl)-9,9-dimethyl-1,5,6,9a-tetrahydrofluorene-2,7-diamine.

Molecular Properties

Compound Name2-N,7-N-bis(4,4a,5,6-tetrahydronaphthalen-2-yl)-2-N,7-N-di(cyclohexa-2,4-dien-1-yl)-9,9-dimethyl-1,5,6,9a-tetrahydrofluorene-2,7-diamine
PubChem CID89017121
Molecular FormulaC47H52N2
Molecular Weight644.95 g/mol
Exact Mass644.41
IUPAC Name2-N,7-N-bis(4,4a,5,6-tetrahydronaphthalen-2-yl)-2-N,7-N-di(cyclohexa-2,4-dien-1-yl)-9,9-dimethyl-1,5,6,9a-tetrahydrofluorene-2,7-diamine
SMILESCC1(C)C2=C(CCC(N(C3=CCC4CCC=CC4=C3)C3C=CC=CC3)=C2)C2=CC=C(N(C3=CCC4CCC=CC4=C3)C3C=CC=CC3)CC21
InChIInChI=1S/C47H52N2/c1-47(2)45-31-41(48(37-17-5-3-6-18-37)39-23-21-33-13-9-11-15-35(33)29-39)25-27-43(45)44-28-26-42(32-46(44)47)49(38-19-7-4-8-20-38)40-24-22-34-14-10-12-16-36(34)30-40/h3-8,11-12,15-17,19,23-25,27,29-30,32-34,37-38,45H,9-10,13-14,18,20-22,26,28,31H2,1-2H3
InChIKeyLJNUVKBYMJJEPK-UHFFFAOYSA-N
XLogP11.56
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.95
LogP ≤ 511.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-N,7-N-bis(4,4a,5,6-tetrahydronaphthalen-2-yl)-2-N,7-N-di(cyclohexa-2,4-dien-1-yl)-9,9-dimethyl-1,5,6,9a-tetrahydrofluorene-2,7-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N,7-N-bis(4,4a,5,6-tetrahydronaphthalen-2-yl)-2-N,7-N-di(cyclohexa-2,4-dien-1-yl)-9,9-dimethyl-1,5,6,9a-tetrahydrofluorene-2,7-diamine?
The IUPAC name of 2-N,7-N-bis(4,4a,5,6-tetrahydronaphthalen-2-yl)-2-N,7-N-di(cyclohexa-2,4-dien-1-yl)-9,9-dimethyl-1,5,6,9a-tetrahydrofluorene-2,7-diamine (CID 89017121) is 2-N,7-N-bis(4,4a,5,6-tetrahydronaphthalen-2-yl)-2-N,7-N-di(cyclohexa-2,4-dien-1-yl)-9,9-dimethyl-1,5,6,9a-tetrahydrofluorene-2,7-diamine.
What is the SMILES notation for 2-N,7-N-bis(4,4a,5,6-tetrahydronaphthalen-2-yl)-2-N,7-N-di(cyclohexa-2,4-dien-1-yl)-9,9-dimethyl-1,5,6,9a-tetrahydrofluorene-2,7-diamine?
The canonical SMILES for 2-N,7-N-bis(4,4a,5,6-tetrahydronaphthalen-2-yl)-2-N,7-N-di(cyclohexa-2,4-dien-1-yl)-9,9-dimethyl-1,5,6,9a-tetrahydrofluorene-2,7-diamine is CC1(C)C2=C(CCC(N(C3=CCC4CCC=CC4=C3)C3C=CC=CC3)=C2)C2=CC=C(N(C3=CCC4CCC=CC4=C3)C3C=CC=CC3)CC21.
What is the InChIKey of 2-N,7-N-bis(4,4a,5,6-tetrahydronaphthalen-2-yl)-2-N,7-N-di(cyclohexa-2,4-dien-1-yl)-9,9-dimethyl-1,5,6,9a-tetrahydrofluorene-2,7-diamine?
The InChIKey is LJNUVKBYMJJEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52N2/c1-47(2)45-31-41(48(37-17-5-3-6-18-37)39-23-21-33-13-9-11-15-35(33)29-39)25-27-43(45)44-28-26-42(32-46(44)47)49(38-19-7-4-8-20-38)40-24-22-34-14-10-12-16-36(34)30-40/h3-8,11-12,15-17,19,23-25,27,29-30,32-34,37-38,45H,9-10,13-14,18,20-22,26,28,31H2,1-2H3.
What are the key properties of 2-N,7-N-bis(4,4a,5,6-tetrahydronaphthalen-2-yl)-2-N,7-N-di(cyclohexa-2,4-dien-1-yl)-9,9-dimethyl-1,5,6,9a-tetrahydrofluorene-2,7-diamine?
2-N,7-N-bis(4,4a,5,6-tetrahydronaphthalen-2-yl)-2-N,7-N-di(cyclohexa-2,4-dien-1-yl)-9,9-dimethyl-1,5,6,9a-tetrahydrofluorene-2,7-diamine has a molecular weight of 644.95 g/mol, XLogP of 11.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,7-N-bis(4,4a,5,6-tetrahydronaphthalen-2-yl)-2-N,7-N-di(cyclohexa-2,4-dien-1-yl)-9,9-dimethyl-1,5,6,9a-tetrahydrofluorene-2,7-diamine is sourced from PubChem (CID 89017121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).