5-[(1E,3E,5E,7E)-1-(9,9-dimethylfluoren-2-yl)deca-1,3,5,7,9-pentaen-5-yl]benzo[c]phenanthrene

C43H34 — CID 58569768

IUPAC5-[(1E,3E,5E,7E)-1-(9,9-dimethylfluoren-2-yl)deca-1,3,5,7,9-pentaen-5-yl]benzo[c]phenanthrene
SMILESC=C/C=C/C=C(\C=C\C=C\c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1cc2ccc3ccccc3c2c2ccccc12
InChIInChI=1S/C43H34/c1-4-5-6-16-31(17-8-7-15-30-24-27-37-36-21-13-14-23-40(36)43(2,3)41(37)28-30)39-29-33-26-25-32-18-9-10-19-34(32)42(33)38-22-12-11-20-35(38)39/h4-29H,1H2,2-3H3/b6-5+,15-7+,17-8+,31-16+
InChIKeyZEBFPEXLZCBQGV-VEIOZTKASA-N
MW550.75 g/mol
LogP11.85
Rot. Bonds6

About 5-[(1E,3E,5E,7E)-1-(9,9-dimethylfluoren-2-yl)deca-1,3,5,7,9-pentaen-5-yl]benzo[c]phenanthrene

5-[(1E,3E,5E,7E)-1-(9,9-dimethylfluoren-2-yl)deca-1,3,5,7,9-pentaen-5-yl]benzo[c]phenanthrene (PubChem CID 58569768) has the molecular formula C43H34 and a molecular weight of 550.75 g/mol. Its IUPAC name is 5-[(1E,3E,5E,7E)-1-(9,9-dimethylfluoren-2-yl)deca-1,3,5,7,9-pentaen-5-yl]benzo[c]phenanthrene.

Molecular Properties

Compound Name5-[(1E,3E,5E,7E)-1-(9,9-dimethylfluoren-2-yl)deca-1,3,5,7,9-pentaen-5-yl]benzo[c]phenanthrene
PubChem CID58569768
Molecular FormulaC43H34
Molecular Weight550.75 g/mol
Exact Mass550.27
IUPAC Name5-[(1E,3E,5E,7E)-1-(9,9-dimethylfluoren-2-yl)deca-1,3,5,7,9-pentaen-5-yl]benzo[c]phenanthrene
SMILESC=C/C=C/C=C(\C=C\C=C\c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1cc2ccc3ccccc3c2c2ccccc12
InChIInChI=1S/C43H34/c1-4-5-6-16-31(17-8-7-15-30-24-27-37-36-21-13-14-23-40(36)43(2,3)41(37)28-30)39-29-33-26-25-32-18-9-10-19-34(32)42(33)38-22-12-11-20-35(38)39/h4-29H,1H2,2-3H3/b6-5+,15-7+,17-8+,31-16+
InChIKeyZEBFPEXLZCBQGV-VEIOZTKASA-N
XLogP11.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.75
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-(9,9-dimethylfluoren-1-yl)benzo[c]phenanthrene
CID 140710620
5-[4-(9,9-dimethylfluoren-2-yl)phenyl]benzo[c]phenanthrene
CID 140710800
5-[4-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)naphthalen-1-yl]benzo[c]phenanthrene
CID 58569538
5-(9,9-dimethylfluoren-3-yl)benzo[c]phenanthrene
CID 140710652
3-(9,9-dimethylfluoren-2-yl)prop-2-enoic acid
CID 169461084
N-(9,9-dimethylfluoren-2-yl)-N-[7-[(E)-2-[7-[(E)-2-[7-[(9,9-dimethylfluoren-2-yl)-phenanthren-9-ylamino]-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethylfluoren-2-yl]phenanthren-9-amine
CID 59246566
4-(9,9-dimethylfluoren-2-yl)but-3-enamide
CID 170798912
N-[(1E,3E,5Z)-1-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)hepta-1,3,5-trien-4-yl]-N,9,9-trimethylfluoren-2-amine
CID 142481101
5-[4-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]naphthalen-1-yl]benzo[c]phenanthrene;5-[6-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]naphthalen-2-yl]benzo[c]phenanthrene;5-[6-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]naphthalen-2-yl]benzo[c]phenanthrene;5-[7-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]naphthalen-2-yl]benzo[c]phenanthrene;5-[7-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]naphthalen-2-yl]benzo[c]phenanthrene;5-[3-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]phenyl]benzo[c]phenanthrene;5-[3-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]phenyl]benzo[c]phenanthrene
CID 159950720
7-[(E)-2-[7-[(E)-2-[7-[bis(9,9-dimethylfluoren-2-yl)amino]-9,9-dimethylfluoren-2-yl]ethenyl]triphenylen-2-yl]ethenyl]-N,N-bis(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
CID 59246429
9'-[(3E)-penta-1,3-dien-3-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]
CID 144924442
19-[(1E,3Z)-hexa-1,3,5-trienyl]-23,23-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene
CID 130212239

Frequently Asked Questions

What is the IUPAC name of 5-[(1E,3E,5E,7E)-1-(9,9-dimethylfluoren-2-yl)deca-1,3,5,7,9-pentaen-5-yl]benzo[c]phenanthrene?
The IUPAC name of 5-[(1E,3E,5E,7E)-1-(9,9-dimethylfluoren-2-yl)deca-1,3,5,7,9-pentaen-5-yl]benzo[c]phenanthrene (CID 58569768) is 5-[(1E,3E,5E,7E)-1-(9,9-dimethylfluoren-2-yl)deca-1,3,5,7,9-pentaen-5-yl]benzo[c]phenanthrene.
What is the SMILES notation for 5-[(1E,3E,5E,7E)-1-(9,9-dimethylfluoren-2-yl)deca-1,3,5,7,9-pentaen-5-yl]benzo[c]phenanthrene?
The canonical SMILES for 5-[(1E,3E,5E,7E)-1-(9,9-dimethylfluoren-2-yl)deca-1,3,5,7,9-pentaen-5-yl]benzo[c]phenanthrene is C=C/C=C/C=C(\C=C\C=C\c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1cc2ccc3ccccc3c2c2ccccc12.
What is the InChIKey of 5-[(1E,3E,5E,7E)-1-(9,9-dimethylfluoren-2-yl)deca-1,3,5,7,9-pentaen-5-yl]benzo[c]phenanthrene?
The InChIKey is ZEBFPEXLZCBQGV-VEIOZTKASA-N. The full InChI is InChI=1S/C43H34/c1-4-5-6-16-31(17-8-7-15-30-24-27-37-36-21-13-14-23-40(36)43(2,3)41(37)28-30)39-29-33-26-25-32-18-9-10-19-34(32)42(33)38-22-12-11-20-35(38)39/h4-29H,1H2,2-3H3/b6-5+,15-7+,17-8+,31-16+.
What are the key properties of 5-[(1E,3E,5E,7E)-1-(9,9-dimethylfluoren-2-yl)deca-1,3,5,7,9-pentaen-5-yl]benzo[c]phenanthrene?
5-[(1E,3E,5E,7E)-1-(9,9-dimethylfluoren-2-yl)deca-1,3,5,7,9-pentaen-5-yl]benzo[c]phenanthrene has a molecular weight of 550.75 g/mol, XLogP of 11.85, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E,3E,5E,7E)-1-(9,9-dimethylfluoren-2-yl)deca-1,3,5,7,9-pentaen-5-yl]benzo[c]phenanthrene is sourced from PubChem (CID 58569768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).