(3-benzo[k]fluoranthen-3-ylphenyl)-cyclopenta-1,2-dien-1-yl-phenylphosphane;ethane

C39H31P — CID 144896444

IUPAC(3-benzo[k]fluoranthen-3-ylphenyl)-cyclopenta-1,2-dien-1-yl-phenylphosphane;ethane
SMILESC1=CCCC=1P(c1ccccc1)c1cccc(-c2ccc3c4c(cccc24)-c2cc4ccccc4cc2-3)c1.CC
InChIInChI=1S/C37H25P.C2H6/c1-2-13-28(14-3-1)38(29-15-6-7-16-29)30-17-8-12-27(22-30)31-20-21-34-36-24-26-11-5-4-10-25(26)23-35(36)33-19-9-18-32(31)37(33)34;1-2/h1-6,8-14,17-24H,7,16H2;1-2H3
InChIKeyRZSSPOZJXWEOSP-UHFFFAOYSA-N
MW530.65 g/mol
LogP10.60
Rot. Bonds4

About (3-benzo[k]fluoranthen-3-ylphenyl)-cyclopenta-1,2-dien-1-yl-phenylphosphane;ethane

(3-benzo[k]fluoranthen-3-ylphenyl)-cyclopenta-1,2-dien-1-yl-phenylphosphane;ethane (PubChem CID 144896444) has the molecular formula C39H31P and a molecular weight of 530.65 g/mol. Its IUPAC name is (3-benzo[k]fluoranthen-3-ylphenyl)-cyclopenta-1,2-dien-1-yl-phenylphosphane;ethane.

Molecular Properties

Compound Name(3-benzo[k]fluoranthen-3-ylphenyl)-cyclopenta-1,2-dien-1-yl-phenylphosphane;ethane
PubChem CID144896444
Molecular FormulaC39H31P
Molecular Weight530.65 g/mol
Exact Mass530.22
IUPAC Name(3-benzo[k]fluoranthen-3-ylphenyl)-cyclopenta-1,2-dien-1-yl-phenylphosphane;ethane
SMILESC1=CCCC=1P(c1ccccc1)c1cccc(-c2ccc3c4c(cccc24)-c2cc4ccccc4cc2-3)c1.CC
InChIInChI=1S/C37H25P.C2H6/c1-2-13-28(14-3-1)38(29-15-6-7-16-29)30-17-8-12-27(22-30)31-20-21-34-36-24-26-11-5-4-10-25(26)23-35(36)33-19-9-18-32(31)37(33)34;1-2/h1-6,8-14,17-24H,7,16H2;1-2H3
InChIKeyRZSSPOZJXWEOSP-UHFFFAOYSA-N
XLogP10.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(6-benzo[k]fluoranthen-3-ylnaphthalen-2-yl)-diphenylphosphane
CID 144896373
[4-(4-benzo[k]fluoranthen-3-ylnaphthalen-1-yl)phenyl]-diphenylphosphane
CID 144896450
benzo[k]fluoranthen-3-yl-phenyl-(3-phenylphenyl)phosphane
CID 144896423
3-(6-naphthalen-2-ylnaphthalen-2-yl)benzo[k]fluoranthene
CID 166019533
3-(7-benzo[k]fluoranthen-3-ylnaphthalen-2-yl)benzo[k]fluoranthene
CID 59805129
3-(9,10-diphenylbenzo[k]fluoranthen-3-yl)-9,10-diphenylbenzo[k]fluoranthene
CID 58988796
3-(6-phenylnaphthalen-2-yl)fluoranthene
CID 123421019
3-[7-(3-naphthalen-2-ylphenyl)naphthalen-2-yl]-8-phenylfluoranthene
CID 58544667
3-(2-naphthalen-1-yl-10-naphthalen-2-ylanthracen-9-yl)fluoranthene
CID 58323557
3-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]fluoranthene
CID 59524105
9-[6-(4,5-diphenylnaphthalen-1-yl)naphthalen-2-yl]-10-naphthalen-2-ylanthracene
CID 123216582
2-[5-(3-benzo[k]fluoranthen-3-ylphenyl)naphthalen-2-yl]pyrimidine
CID 121287573

Frequently Asked Questions

What is the IUPAC name of (3-benzo[k]fluoranthen-3-ylphenyl)-cyclopenta-1,2-dien-1-yl-phenylphosphane;ethane?
The IUPAC name of (3-benzo[k]fluoranthen-3-ylphenyl)-cyclopenta-1,2-dien-1-yl-phenylphosphane;ethane (CID 144896444) is (3-benzo[k]fluoranthen-3-ylphenyl)-cyclopenta-1,2-dien-1-yl-phenylphosphane;ethane.
What is the SMILES notation for (3-benzo[k]fluoranthen-3-ylphenyl)-cyclopenta-1,2-dien-1-yl-phenylphosphane;ethane?
The canonical SMILES for (3-benzo[k]fluoranthen-3-ylphenyl)-cyclopenta-1,2-dien-1-yl-phenylphosphane;ethane is C1=CCCC=1P(c1ccccc1)c1cccc(-c2ccc3c4c(cccc24)-c2cc4ccccc4cc2-3)c1.CC.
What is the InChIKey of (3-benzo[k]fluoranthen-3-ylphenyl)-cyclopenta-1,2-dien-1-yl-phenylphosphane;ethane?
The InChIKey is RZSSPOZJXWEOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25P.C2H6/c1-2-13-28(14-3-1)38(29-15-6-7-16-29)30-17-8-12-27(22-30)31-20-21-34-36-24-26-11-5-4-10-25(26)23-35(36)33-19-9-18-32(31)37(33)34;1-2/h1-6,8-14,17-24H,7,16H2;1-2H3.
What are the key properties of (3-benzo[k]fluoranthen-3-ylphenyl)-cyclopenta-1,2-dien-1-yl-phenylphosphane;ethane?
(3-benzo[k]fluoranthen-3-ylphenyl)-cyclopenta-1,2-dien-1-yl-phenylphosphane;ethane has a molecular weight of 530.65 g/mol, XLogP of 10.60, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzo[k]fluoranthen-3-ylphenyl)-cyclopenta-1,2-dien-1-yl-phenylphosphane;ethane is sourced from PubChem (CID 144896444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).