2-[9-cyclohepta-1,3,6-trien-1-yl-9-phenyl-2-(4-phenylphenyl)fluoren-3-yl]-1,10-phenanthroline

C50H34N2 — CID 142453612

IUPAC2-[9-cyclohepta-1,3,6-trien-1-yl-9-phenyl-2-(4-phenylphenyl)fluoren-3-yl]-1,10-phenanthroline
SMILESC1=CCC=CC(C2(c3ccccc3)c3ccccc3-c3cc(-c4ccc5ccc6cccnc6c5n4)c(-c4ccc(-c5ccccc5)cc4)cc32)=C1
InChIInChI=1S/C50H34N2/c1-2-8-18-39(17-7-1)50(40-19-9-4-10-20-40)45-22-12-11-21-41(45)43-32-44(47-30-29-38-28-27-37-16-13-31-51-48(37)49(38)52-47)42(33-46(43)50)36-25-23-35(24-26-36)34-14-5-3-6-15-34/h1,3-33H,2H2
InChIKeyWRWDNOGNXHYIID-UHFFFAOYSA-N
MW662.84 g/mol
LogP12.54
Rot. Bonds5

About 2-[9-cyclohepta-1,3,6-trien-1-yl-9-phenyl-2-(4-phenylphenyl)fluoren-3-yl]-1,10-phenanthroline

2-[9-cyclohepta-1,3,6-trien-1-yl-9-phenyl-2-(4-phenylphenyl)fluoren-3-yl]-1,10-phenanthroline (PubChem CID 142453612) has the molecular formula C50H34N2 and a molecular weight of 662.84 g/mol. Its IUPAC name is 2-[9-cyclohepta-1,3,6-trien-1-yl-9-phenyl-2-(4-phenylphenyl)fluoren-3-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[9-cyclohepta-1,3,6-trien-1-yl-9-phenyl-2-(4-phenylphenyl)fluoren-3-yl]-1,10-phenanthroline
PubChem CID142453612
Molecular FormulaC50H34N2
Molecular Weight662.84 g/mol
Exact Mass662.27
IUPAC Name2-[9-cyclohepta-1,3,6-trien-1-yl-9-phenyl-2-(4-phenylphenyl)fluoren-3-yl]-1,10-phenanthroline
SMILESC1=CCC=CC(C2(c3ccccc3)c3ccccc3-c3cc(-c4ccc5ccc6cccnc6c5n4)c(-c4ccc(-c5ccccc5)cc4)cc32)=C1
InChIInChI=1S/C50H34N2/c1-2-8-18-39(17-7-1)50(40-19-9-4-10-20-40)45-22-12-11-21-41(45)43-32-44(47-30-29-38-28-27-37-16-13-31-51-48(37)49(38)52-47)42(33-46(43)50)36-25-23-35(24-26-36)34-14-5-3-6-15-34/h1,3-33H,2H2
InChIKeyWRWDNOGNXHYIID-UHFFFAOYSA-N
XLogP12.54
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.84
LogP ≤ 512.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-[2-(1,10-phenanthrolin-2-yl)-9,9-diphenylfluoren-3-yl]benzonitrile
CID 142453679
4-[3-(1,10-phenanthrolin-2-yl)-9,9-diphenylfluoren-2-yl]benzonitrile
CID 142453638
2-(9,9-diphenyl-2-quinolin-6-ylfluoren-3-yl)-1,10-phenanthroline
CID 142453620
2-phenyl-9-(2,9,9-triphenylfluoren-3-yl)-1,10-phenanthroline
CID 142453659
2-(2-anthracen-9-yl-9,9-diphenylfluoren-3-yl)-1,10-phenanthroline
CID 142453502
4-[9,9-diphenyl-2-(4-phenylphenyl)fluoren-3-yl]-2,6-dipyridin-2-ylpyridine
CID 142453592
14-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 129124156
2-(9,9-diphenylfluoren-3-yl)-9-pyridin-2-yl-1,10-phenanthroline
CID 171732305
2-[4-(9,9-diphenyl-2-pyridin-2-ylfluoren-3-yl)phenyl]pyridine
CID 142453488
2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-1,10-phenanthroline
CID 138573838
2-[4-(11,11-diphenylbenzo[a]fluoren-6-yl)phenyl]-1,10-phenanthroline
CID 165152115
8-[4-[3-[(13S)-1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl]phenyl]phenyl]quinoline
CID 145303095

Frequently Asked Questions

What is the IUPAC name of 2-[9-cyclohepta-1,3,6-trien-1-yl-9-phenyl-2-(4-phenylphenyl)fluoren-3-yl]-1,10-phenanthroline?
The IUPAC name of 2-[9-cyclohepta-1,3,6-trien-1-yl-9-phenyl-2-(4-phenylphenyl)fluoren-3-yl]-1,10-phenanthroline (CID 142453612) is 2-[9-cyclohepta-1,3,6-trien-1-yl-9-phenyl-2-(4-phenylphenyl)fluoren-3-yl]-1,10-phenanthroline.
What is the SMILES notation for 2-[9-cyclohepta-1,3,6-trien-1-yl-9-phenyl-2-(4-phenylphenyl)fluoren-3-yl]-1,10-phenanthroline?
The canonical SMILES for 2-[9-cyclohepta-1,3,6-trien-1-yl-9-phenyl-2-(4-phenylphenyl)fluoren-3-yl]-1,10-phenanthroline is C1=CCC=CC(C2(c3ccccc3)c3ccccc3-c3cc(-c4ccc5ccc6cccnc6c5n4)c(-c4ccc(-c5ccccc5)cc4)cc32)=C1.
What is the InChIKey of 2-[9-cyclohepta-1,3,6-trien-1-yl-9-phenyl-2-(4-phenylphenyl)fluoren-3-yl]-1,10-phenanthroline?
The InChIKey is WRWDNOGNXHYIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N2/c1-2-8-18-39(17-7-1)50(40-19-9-4-10-20-40)45-22-12-11-21-41(45)43-32-44(47-30-29-38-28-27-37-16-13-31-51-48(37)49(38)52-47)42(33-46(43)50)36-25-23-35(24-26-36)34-14-5-3-6-15-34/h1,3-33H,2H2.
What are the key properties of 2-[9-cyclohepta-1,3,6-trien-1-yl-9-phenyl-2-(4-phenylphenyl)fluoren-3-yl]-1,10-phenanthroline?
2-[9-cyclohepta-1,3,6-trien-1-yl-9-phenyl-2-(4-phenylphenyl)fluoren-3-yl]-1,10-phenanthroline has a molecular weight of 662.84 g/mol, XLogP of 12.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-cyclohepta-1,3,6-trien-1-yl-9-phenyl-2-(4-phenylphenyl)fluoren-3-yl]-1,10-phenanthroline is sourced from PubChem (CID 142453612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).