1-phenanthren-4-ylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene

C34H22 — CID 15317954

IUPAC1-phenanthren-4-ylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
SMILESc1ccc2c(c1)C1c3ccccc3C2(c2cccc3ccc4ccccc4c23)c2ccccc21
InChIInChI=1S/C34H22/c1-2-12-24-22(10-1)20-21-23-11-9-19-31(32(23)24)34-28-16-6-3-13-25(28)33(26-14-4-7-17-29(26)34)27-15-5-8-18-30(27)34/h1-21,33H
InChIKeyCVNGTONUJGCFID-UHFFFAOYSA-N
MW430.55 g/mol
LogP8.18
Rot. Bonds1

About 1-phenanthren-4-ylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene

1-phenanthren-4-ylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene (PubChem CID 15317954) has the molecular formula C34H22 and a molecular weight of 430.55 g/mol. Its IUPAC name is 1-phenanthren-4-ylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene.

Molecular Properties

Compound Name1-phenanthren-4-ylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
PubChem CID15317954
Molecular FormulaC34H22
Molecular Weight430.55 g/mol
Exact Mass430.17
IUPAC Name1-phenanthren-4-ylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
SMILESc1ccc2c(c1)C1c3ccccc3C2(c2cccc3ccc4ccccc4c23)c2ccccc21
InChIInChI=1S/C34H22/c1-2-12-24-22(10-1)20-21-23-11-9-19-31(32(23)24)34-28-16-6-3-13-25(28)33(26-14-4-7-17-29(26)34)27-15-5-8-18-30(27)34/h1-21,33H
InChIKeyCVNGTONUJGCFID-UHFFFAOYSA-N
XLogP8.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

benzo[c]phenanthrene;tris(triphenylene)
CID 157372160
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CID 140680296
phenanthrene;pyrene;triphenylene
CID 162115949
4'-methylspiro[benzo[c]fluorene-7,9'-fluorene]
CID 140792308
benzo[c]phenanthrene;chrysene
CID 161372898
heptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24(36),25,27,29,32,34-octadecaene
CID 59760658
benzo[e]pyrene
CID 9128
1-ethyl-2,2-dimethyl-1H-acenaphthylene
CID 172628060
pentacyclo[8.8.0.02,7.03,16.013,18]octadeca-1(10),2(7),3,5,8,11,13(18),14,16-nonaene
CID 163289904
12-naphthalen-1-ylpentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 633780
hexahelicen-1-ol
CID 102137730
4-azadecacyclo[20.6.6.14,12.01,6.02,21.03,18.05,10.023,28.029,34.016,35]pentatriaconta-2(21),3(18),5(10),6,8,12(35),13,15,19,23,25,27,29,31,33-pentadecaene-11,17-dione
CID 170119409

Frequently Asked Questions

What is the IUPAC name of 1-phenanthren-4-ylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
The IUPAC name of 1-phenanthren-4-ylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene (CID 15317954) is 1-phenanthren-4-ylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene.
What is the SMILES notation for 1-phenanthren-4-ylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
The canonical SMILES for 1-phenanthren-4-ylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene is c1ccc2c(c1)C1c3ccccc3C2(c2cccc3ccc4ccccc4c23)c2ccccc21.
What is the InChIKey of 1-phenanthren-4-ylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
The InChIKey is CVNGTONUJGCFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22/c1-2-12-24-22(10-1)20-21-23-11-9-19-31(32(23)24)34-28-16-6-3-13-25(28)33(26-14-4-7-17-29(26)34)27-15-5-8-18-30(27)34/h1-21,33H.
What are the key properties of 1-phenanthren-4-ylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
1-phenanthren-4-ylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene has a molecular weight of 430.55 g/mol, XLogP of 8.18, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenanthren-4-ylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene is sourced from PubChem (CID 15317954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).