1-[3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran

C54H30O — CID 166019725

IUPAC1-[3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran
SMILES[2H]c1c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c(-c4cc(-c5c([2H])c([2H])c6c([2H])c([2H])c7c([2H])c([2H])c([2H])c8c([2H])c([2H])c5c6c78)cc(-c5cccc6oc7cc8ccccc8cc7c56)c4)c4c([2H])c([2H])c(c1[2H])c2c34
InChIInChI=1S/C54H30O/c1-2-7-38-30-49-47(29-37(38)6-1)54-44(12-5-13-48(54)55-49)41-27-39(42-22-18-35-16-14-31-8-3-10-33-20-24-45(42)52(35)50(31)33)26-40(28-41)43-23-19-36-17-15-32-9-4-11-34-21-25-46(43)53(36)51(32)34/h1-30H/i3D,4D,8D,9D,10D,11D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D
InChIKeyBTWLMRUUTVNAKM-WIMUNVELSA-N
MW712.94 g/mol
LogP15.53
Rot. Bonds3

About 1-[3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran

1-[3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran (PubChem CID 166019725) has the molecular formula C54H30O and a molecular weight of 712.94 g/mol. Its IUPAC name is 1-[3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

Compound Name1-[3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran
PubChem CID166019725
Molecular FormulaC54H30O
Molecular Weight712.94 g/mol
Exact Mass712.34
IUPAC Name1-[3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran
SMILES[2H]c1c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c(-c4cc(-c5c([2H])c([2H])c6c([2H])c([2H])c7c([2H])c([2H])c([2H])c8c([2H])c([2H])c5c6c78)cc(-c5cccc6oc7cc8ccccc8cc7c56)c4)c4c([2H])c([2H])c(c1[2H])c2c34
InChIInChI=1S/C54H30O/c1-2-7-38-30-49-47(29-37(38)6-1)54-44(12-5-13-48(54)55-49)41-27-39(42-22-18-35-16-14-31-8-3-10-33-20-24-45(42)52(35)50(31)33)26-40(28-41)43-23-19-36-17-15-32-9-4-11-34-21-25-46(43)53(36)51(32)34/h1-30H/i3D,4D,8D,9D,10D,11D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D
InChIKeyBTWLMRUUTVNAKM-WIMUNVELSA-N
XLogP15.53
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.94
LogP ≤ 515.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2,4-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-phenylphenyl]naphtho[2,3-b][1]benzofuran
CID 166019800
1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170653606
1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
CID 164779496
1-[3-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
CID 170653462
1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2-naphthalen-1-yl-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]pyrene
CID 166019836
1,2,3,4,5,6,7,9,10-nonadeuterio-8-[3-[4-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]phenyl]pyrene
CID 166019858
1-[4-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
CID 170653464
4-[2,3,4,5,7,8,9,10-octadeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]pyren-1-yl]dibenzofuran
CID 51348902
1-[3-[10-(4-deuterionaphthalen-1-yl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
CID 170653499
1-(10-bromo-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 175882169
2-[3-[3-(3-naphtho[2,3-b][1]benzofuran-1-ylphenyl)phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 134299618
1,2,4,5,6,7,9,10-octadeuterio-3,8-bis(3-naphthalen-1-ylphenyl)pyrene
CID 170778694

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran?
The IUPAC name of 1-[3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran (CID 166019725) is 1-[3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran.
What is the SMILES notation for 1-[3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran?
The canonical SMILES for 1-[3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran is [2H]c1c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c(-c4cc(-c5c([2H])c([2H])c6c([2H])c([2H])c7c([2H])c([2H])c([2H])c8c([2H])c([2H])c5c6c78)cc(-c5cccc6oc7cc8ccccc8cc7c56)c4)c4c([2H])c([2H])c(c1[2H])c2c34.
What is the InChIKey of 1-[3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran?
The InChIKey is BTWLMRUUTVNAKM-WIMUNVELSA-N. The full InChI is InChI=1S/C54H30O/c1-2-7-38-30-49-47(29-37(38)6-1)54-44(12-5-13-48(54)55-49)41-27-39(42-22-18-35-16-14-31-8-3-10-33-20-24-45(42)52(35)50(31)33)26-40(28-41)43-23-19-36-17-15-32-9-4-11-34-21-25-46(43)53(36)51(32)34/h1-30H/i3D,4D,8D,9D,10D,11D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D.
What are the key properties of 1-[3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran?
1-[3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran has a molecular weight of 712.94 g/mol, XLogP of 15.53, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 166019725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).