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

C48H26O — CID 170939739

IUPAC7,10-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphtho[1,2-b][1]benzofuran
SMILES[2H]c1c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c(-c4ccc(-c5c([2H])c([2H])c6c([2H])c([2H])c7c([2H])c([2H])c([2H])c8c([2H])c([2H])c5c6c78)c5c4oc4c6ccccc6ccc45)c4c([2H])c([2H])c(c1[2H])c2c34
InChIInChI=1S/C48H26O/c1-2-10-34-27(5-1)15-24-41-46-39(35-20-16-32-13-11-28-6-3-8-30-18-22-37(35)44(32)42(28)30)25-26-40(48(46)49-47(34)41)36-21-17-33-14-12-29-7-4-9-31-19-23-38(36)45(33)43(29)31/h1-26H/i3D,4D,6D,7D,8D,9D,11D,12D,13D,14D,16D,17D,18D,19D,20D,21D,22D,23D
InChIKeyHXMGTYQSQQEPBL-YJVPQNQLSA-N
MW636.84 g/mol
LogP13.87
Rot. Bonds2

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

7,10-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphtho[1,2-b][1]benzofuran (PubChem CID 170939739) has the molecular formula C48H26O and a molecular weight of 636.84 g/mol. Its IUPAC name is 7,10-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphtho[1,2-b][1]benzofuran.

Molecular Properties

Compound Name7,10-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphtho[1,2-b][1]benzofuran
PubChem CID170939739
Molecular FormulaC48H26O
Molecular Weight636.84 g/mol
Exact Mass636.31
IUPAC Name7,10-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphtho[1,2-b][1]benzofuran
SMILES[2H]c1c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c(-c4ccc(-c5c([2H])c([2H])c6c([2H])c([2H])c7c([2H])c([2H])c([2H])c8c([2H])c([2H])c5c6c78)c5c4oc4c6ccccc6ccc45)c4c([2H])c([2H])c(c1[2H])c2c34
InChIInChI=1S/C48H26O/c1-2-10-34-27(5-1)15-24-41-46-39(35-20-16-32-13-11-28-6-3-8-30-18-22-37(35)44(32)42(28)30)25-26-40(48(46)49-47(34)41)36-21-17-33-14-12-29-7-4-9-31-19-23-38(36)45(33)43(29)31/h1-26H/i3D,4D,6D,7D,8D,9D,11D,12D,13D,14D,16D,17D,18D,19D,20D,21D,22D,23D
InChIKeyHXMGTYQSQQEPBL-YJVPQNQLSA-N
XLogP13.87
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.84
LogP ≤ 513.87
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

7-pyren-1-yl-10-(4-pyren-1-ylnaphthalen-1-yl)naphtho[1,2-b][1]benzofuran
CID 170939904
10-naphtho[1,2-b][1]benzothiol-10-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 170940345
7-pyren-1-yl-10-pyren-2-ylnaphtho[1,2-b][1]benzofuran
CID 170939990
10-[4-(4-phenylnaphthalen-1-yl)phenyl]-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 170940190
16-[2-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-1-yl]-12-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
CID 171045980
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
3,9-di(pyren-1-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 170940079
7-benzo[g]phenanthren-3-yl-10-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 170940159
10-(11,11-dimethylbenzo[a]fluoren-7-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 170939693
4-naphthalen-1-yl-12-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 171045031
10-benzo[a]anthracen-7-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 170940386
10-naphtho[1,2-b]phenanthren-14-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 170940435

Frequently Asked Questions

What is the IUPAC name of 7,10-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphtho[1,2-b][1]benzofuran?
The IUPAC name of 7,10-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphtho[1,2-b][1]benzofuran (CID 170939739) is 7,10-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphtho[1,2-b][1]benzofuran.
What is the SMILES notation for 7,10-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphtho[1,2-b][1]benzofuran?
The canonical SMILES for 7,10-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphtho[1,2-b][1]benzofuran is [2H]c1c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c(-c4ccc(-c5c([2H])c([2H])c6c([2H])c([2H])c7c([2H])c([2H])c([2H])c8c([2H])c([2H])c5c6c78)c5c4oc4c6ccccc6ccc45)c4c([2H])c([2H])c(c1[2H])c2c34.
What is the InChIKey of 7,10-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphtho[1,2-b][1]benzofuran?
The InChIKey is HXMGTYQSQQEPBL-YJVPQNQLSA-N. The full InChI is InChI=1S/C48H26O/c1-2-10-34-27(5-1)15-24-41-46-39(35-20-16-32-13-11-28-6-3-8-30-18-22-37(35)44(32)42(28)30)25-26-40(48(46)49-47(34)41)36-21-17-33-14-12-29-7-4-9-31-19-23-38(36)45(33)43(29)31/h1-26H/i3D,4D,6D,7D,8D,9D,11D,12D,13D,14D,16D,17D,18D,19D,20D,21D,22D,23D.
What are the key properties of 7,10-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphtho[1,2-b][1]benzofuran?
7,10-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphtho[1,2-b][1]benzofuran has a molecular weight of 636.84 g/mol, XLogP of 13.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,10-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 170939739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).