[3,5-bis(pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene-5-carbonyl)phenyl]-(5-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)methanone

C63H30O3 — CID 89083300

IUPAC[3,5-bis(pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene-5-carbonyl)phenyl]-(5-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)methanone
SMILESO=C(c1cc(C(=O)c2cc3c4c(ccc5ccc6cccc-3c6c54)c2)cc(C(=O)c2cc3c4c(ccc5ccc6cccc-3c6c54)c2)c1)c1cc2c3c(ccc4ccc5cccc-2c5c43)c1
InChIInChI=1S/C63H30O3/c64-61(43-22-37-19-16-34-13-10-31-4-1-7-46-49(28-43)55(37)58(34)52(31)46)40-25-41(62(65)44-23-38-20-17-35-14-11-32-5-2-8-47-50(29-44)56(38)59(35)53(32)47)27-42(26-40)63(66)45-24-39-21-18-36-15-12-33-6-3-9-48-51(30-45)57(39)60(36)54(33)48/h1-30H
InChIKeyOVBFOMQZVPDKEE-UHFFFAOYSA-N
MW834.93 g/mol
LogP15.70
Rot. Bonds6

About [3,5-bis(pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene-5-carbonyl)phenyl]-(5-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)methanone

[3,5-bis(pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene-5-carbonyl)phenyl]-(5-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)methanone (PubChem CID 89083300) has the molecular formula C63H30O3 and a molecular weight of 834.93 g/mol. Its IUPAC name is [3,5-bis(pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene-5-carbonyl)phenyl]-(5-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)methanone.

Molecular Properties

Compound Name[3,5-bis(pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene-5-carbonyl)phenyl]-(5-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)methanone
PubChem CID89083300
Molecular FormulaC63H30O3
Molecular Weight834.93 g/mol
Exact Mass834.22
IUPAC Name[3,5-bis(pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene-5-carbonyl)phenyl]-(5-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)methanone
SMILESO=C(c1cc(C(=O)c2cc3c4c(ccc5ccc6cccc-3c6c54)c2)cc(C(=O)c2cc3c4c(ccc5ccc6cccc-3c6c54)c2)c1)c1cc2c3c(ccc4ccc5cccc-2c5c43)c1
InChIInChI=1S/C63H30O3/c64-61(43-22-37-19-16-34-13-10-31-4-1-7-46-49(28-43)55(37)58(34)52(31)46)40-25-41(62(65)44-23-38-20-17-35-14-11-32-5-2-8-47-50(29-44)56(38)59(35)53(32)47)27-42(26-40)63(66)45-24-39-21-18-36-15-12-33-6-3-9-48-51(30-45)57(39)60(36)54(33)48/h1-30H
InChIKeyOVBFOMQZVPDKEE-UHFFFAOYSA-N
XLogP15.70
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.93
LogP ≤ 515.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3,5-bis(pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene-5-carbonyl)phenyl]-(5-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaen-5-ol
CID 10490347
2-benzoylphenaleno[2,3-b]pyridin-7-one
CID 154370739
ethyl fluoranthene-2-carboxylate
CID 158100580
hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene
CID 172997689
dinaphthalen-2-ylmethanone
CID 10945915
2-(fluoranthene-8-carbonyl)benzoic acid
CID 3512795
6-[5-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)naphthalen-1-yl]pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene
CID 59845176
[5-(pyrene-2-carbonyloxy)dithian-4-yl] pyrene-2-carboxylate
CID 101107662
2-(8-pyren-2-ylnaphthalen-1-yl)pyrene
CID 13126696
5-(1,3-dioxoindene-5-carbonyl)indene-1,3-dione
CID 21024157
naphthalen-2-yl(phenyl)(113C)methanone
CID 101359138
fluoranthene
CID 139203734

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene-5-carbonyl)phenyl]-(5-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)methanone?
The IUPAC name of [3,5-bis(pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene-5-carbonyl)phenyl]-(5-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)methanone (CID 89083300) is [3,5-bis(pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene-5-carbonyl)phenyl]-(5-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)methanone.
What is the SMILES notation for [3,5-bis(pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene-5-carbonyl)phenyl]-(5-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)methanone?
The canonical SMILES for [3,5-bis(pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene-5-carbonyl)phenyl]-(5-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)methanone is O=C(c1cc(C(=O)c2cc3c4c(ccc5ccc6cccc-3c6c54)c2)cc(C(=O)c2cc3c4c(ccc5ccc6cccc-3c6c54)c2)c1)c1cc2c3c(ccc4ccc5cccc-2c5c43)c1.
What is the InChIKey of [3,5-bis(pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene-5-carbonyl)phenyl]-(5-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)methanone?
The InChIKey is OVBFOMQZVPDKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H30O3/c64-61(43-22-37-19-16-34-13-10-31-4-1-7-46-49(28-43)55(37)58(34)52(31)46)40-25-41(62(65)44-23-38-20-17-35-14-11-32-5-2-8-47-50(29-44)56(38)59(35)53(32)47)27-42(26-40)63(66)45-24-39-21-18-36-15-12-33-6-3-9-48-51(30-45)57(39)60(36)54(33)48/h1-30H.
What are the key properties of [3,5-bis(pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene-5-carbonyl)phenyl]-(5-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)methanone?
[3,5-bis(pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene-5-carbonyl)phenyl]-(5-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)methanone has a molecular weight of 834.93 g/mol, XLogP of 15.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene-5-carbonyl)phenyl]-(5-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)methanone is sourced from PubChem (CID 89083300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).