2-pentyl-5,10-diphenyl-1H-phenanthro[9,10-b]pyrrole

C33H29N — CID 88848224

IUPAC2-pentyl-5,10-diphenyl-1H-phenanthro[9,10-b]pyrrole
SMILESCCCCCc1cc2c3cc(-c4ccccc4)ccc3c3ccc(-c4ccccc4)cc3c2[nH]1
InChIInChI=1S/C33H29N/c1-2-3-6-15-27-22-32-30-20-25(23-11-7-4-8-12-23)16-18-28(30)29-19-17-26(21-31(29)33(32)34-27)24-13-9-5-10-14-24/h4-5,7-14,16-22,34H,2-3,6,15H2,1H3
InChIKeySLYOMPCCDKBWSW-UHFFFAOYSA-N
MW439.60 g/mol
LogP9.54
Rot. Bonds6

About 2-pentyl-5,10-diphenyl-1H-phenanthro[9,10-b]pyrrole

2-pentyl-5,10-diphenyl-1H-phenanthro[9,10-b]pyrrole (PubChem CID 88848224) has the molecular formula C33H29N and a molecular weight of 439.60 g/mol. Its IUPAC name is 2-pentyl-5,10-diphenyl-1H-phenanthro[9,10-b]pyrrole.

Molecular Properties

Compound Name2-pentyl-5,10-diphenyl-1H-phenanthro[9,10-b]pyrrole
PubChem CID88848224
Molecular FormulaC33H29N
Molecular Weight439.60 g/mol
Exact Mass439.23
IUPAC Name2-pentyl-5,10-diphenyl-1H-phenanthro[9,10-b]pyrrole
SMILESCCCCCc1cc2c3cc(-c4ccccc4)ccc3c3ccc(-c4ccccc4)cc3c2[nH]1
InChIInChI=1S/C33H29N/c1-2-3-6-15-27-22-32-30-20-25(23-11-7-4-8-12-23)16-18-28(30)29-19-17-26(21-31(29)33(32)34-27)24-13-9-5-10-14-24/h4-5,7-14,16-22,34H,2-3,6,15H2,1H3
InChIKeySLYOMPCCDKBWSW-UHFFFAOYSA-N
XLogP9.54
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 59.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-octyl-5-phenyl-1H-indole
CID 134909135
2,5-dioctyl-3-phenyl-1H-pyrrole
CID 174734668
9,10-bis(4-hexylphenyl)-2-phenylanthracene
CID 102232961
2-phenyl-5-undecyl-1H-imidazole
CID 154198104
1,1'-biphenyl;hexadecane
CID 173308514
2-octylazulene
CID 101406191
1-pentadecyl-4-phenylbenzene
CID 57166115
8-octyl-3-phenylbenzo[c]cinnoline
CID 132938337
2-phenyl-7-(3-phenylphenyl)triphenylene
CID 140787387
2-[3,5-bis(3,5-diphenylphenyl)phenyl]triphenylene
CID 167425355
2-heptyl-1H-indole
CID 3719004
2-hexyl-1H-indole
CID 14299246

Frequently Asked Questions

What is the IUPAC name of 2-pentyl-5,10-diphenyl-1H-phenanthro[9,10-b]pyrrole?
The IUPAC name of 2-pentyl-5,10-diphenyl-1H-phenanthro[9,10-b]pyrrole (CID 88848224) is 2-pentyl-5,10-diphenyl-1H-phenanthro[9,10-b]pyrrole.
What is the SMILES notation for 2-pentyl-5,10-diphenyl-1H-phenanthro[9,10-b]pyrrole?
The canonical SMILES for 2-pentyl-5,10-diphenyl-1H-phenanthro[9,10-b]pyrrole is CCCCCc1cc2c3cc(-c4ccccc4)ccc3c3ccc(-c4ccccc4)cc3c2[nH]1.
What is the InChIKey of 2-pentyl-5,10-diphenyl-1H-phenanthro[9,10-b]pyrrole?
The InChIKey is SLYOMPCCDKBWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N/c1-2-3-6-15-27-22-32-30-20-25(23-11-7-4-8-12-23)16-18-28(30)29-19-17-26(21-31(29)33(32)34-27)24-13-9-5-10-14-24/h4-5,7-14,16-22,34H,2-3,6,15H2,1H3.
What are the key properties of 2-pentyl-5,10-diphenyl-1H-phenanthro[9,10-b]pyrrole?
2-pentyl-5,10-diphenyl-1H-phenanthro[9,10-b]pyrrole has a molecular weight of 439.60 g/mol, XLogP of 9.54, 6 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-5,10-diphenyl-1H-phenanthro[9,10-b]pyrrole is sourced from PubChem (CID 88848224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).