7,10-bis[3-(6-phenylpyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran

C72H42O — CID 170939838

IUPAC7,10-bis[3-(6-phenylpyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran
SMILESc1ccc(-c2ccc3ccc4c(-c5cccc(-c6ccc(-c7cccc(-c8ccc9ccc%10c(-c%11ccccc%11)ccc%11ccc8c9c%11%10)c7)c7cc8c(cc67)oc6ccccc68)c5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C72H42O/c1-3-11-43(12-4-1)53-29-21-45-27-35-62-55(31-23-47-25-33-60(53)69(45)71(47)62)49-15-9-17-51(39-49)57-37-38-58(65-42-68-66(41-64(57)65)59-19-7-8-20-67(59)73-68)52-18-10-16-50(40-52)56-32-24-48-26-34-61-54(44-13-5-2-6-14-44)30-22-46-28-36-63(56)72(48)70(46)61/h1-42H
InChIKeyKVRCCCOTZKFFNZ-UHFFFAOYSA-N
MW923.13 g/mol
LogP20.54
Rot. Bonds6

About 7,10-bis[3-(6-phenylpyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran

7,10-bis[3-(6-phenylpyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran (PubChem CID 170939838) has the molecular formula C72H42O and a molecular weight of 923.13 g/mol. Its IUPAC name is 7,10-bis[3-(6-phenylpyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

Compound Name7,10-bis[3-(6-phenylpyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran
PubChem CID170939838
Molecular FormulaC72H42O
Molecular Weight923.13 g/mol
Exact Mass922.32
IUPAC Name7,10-bis[3-(6-phenylpyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran
SMILESc1ccc(-c2ccc3ccc4c(-c5cccc(-c6ccc(-c7cccc(-c8ccc9ccc%10c(-c%11ccccc%11)ccc%11ccc8c9c%11%10)c7)c7cc8c(cc67)oc6ccccc68)c5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C72H42O/c1-3-11-43(12-4-1)53-29-21-45-27-35-62-55(31-23-47-25-33-60(53)69(45)71(47)62)49-15-9-17-51(39-49)57-37-38-58(65-42-68-66(41-64(57)65)59-19-7-8-20-67(59)73-68)52-18-10-16-50(40-52)56-32-24-48-26-34-61-54(44-13-5-2-6-14-44)30-22-46-28-36-63(56)72(48)70(46)61/h1-42H
InChIKeyKVRCCCOTZKFFNZ-UHFFFAOYSA-N
XLogP20.54
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.13
LogP ≤ 520.54
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

5-[6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]pyren-1-yl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene
CID 155008997
2-[4-[6-(4-methylphenyl)pyren-1-yl]phenyl]dibenzofuran;3-[2-[6-(4-methylphenyl)pyren-1-yl]phenyl]dibenzofuran;3-[3-[6-(4-methylphenyl)pyren-1-yl]phenyl]dibenzofuran
CID 159977483
4-[6-(6-phenylpyren-1-yl)naphthalen-2-yl]dibenzofuran
CID 58273738
6-phenyl-3-[6-(6-phenyldibenzofuran-3-yl)pyren-1-yl]dibenzofuran
CID 176846437
2-phenyl-8-(10-phenylanthracen-9-yl)dibenzofuran;1-[3-(4-pyren-1-ylphenyl)phenyl]pyrene
CID 158099931
2-[3-pyren-1-yl-2-(3-pyren-1-ylphenyl)phenyl]dibenzofuran
CID 169303206
1-phenyl-8-pyren-1-yldibenzofuran
CID 170658138
4-[3-(3-pyren-1-ylphenyl)phenyl]dibenzofuran
CID 58273516
7-(4-bromophenyl)-10-phenylnaphtho[2,3-b][1]benzofuran
CID 167303576
2-[2-pyren-1-yl-5-(4-pyren-1-ylphenyl)phenyl]dibenzofuran
CID 169303139
4-[4-[6-(4-phenylphenyl)pyren-1-yl]phenyl]dibenzofuran
CID 58273601
2-phenyl-1-(6-phenylpyren-1-yl)dibenzofuran
CID 170658120

Frequently Asked Questions

What is the IUPAC name of 7,10-bis[3-(6-phenylpyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran?
The IUPAC name of 7,10-bis[3-(6-phenylpyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran (CID 170939838) is 7,10-bis[3-(6-phenylpyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran.
What is the SMILES notation for 7,10-bis[3-(6-phenylpyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran?
The canonical SMILES for 7,10-bis[3-(6-phenylpyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran is c1ccc(-c2ccc3ccc4c(-c5cccc(-c6ccc(-c7cccc(-c8ccc9ccc%10c(-c%11ccccc%11)ccc%11ccc8c9c%11%10)c7)c7cc8c(cc67)oc6ccccc68)c5)ccc5ccc2c3c54)cc1.
What is the InChIKey of 7,10-bis[3-(6-phenylpyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran?
The InChIKey is KVRCCCOTZKFFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H42O/c1-3-11-43(12-4-1)53-29-21-45-27-35-62-55(31-23-47-25-33-60(53)69(45)71(47)62)49-15-9-17-51(39-49)57-37-38-58(65-42-68-66(41-64(57)65)59-19-7-8-20-67(59)73-68)52-18-10-16-50(40-52)56-32-24-48-26-34-61-54(44-13-5-2-6-14-44)30-22-46-28-36-63(56)72(48)70(46)61/h1-42H.
What are the key properties of 7,10-bis[3-(6-phenylpyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran?
7,10-bis[3-(6-phenylpyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran has a molecular weight of 923.13 g/mol, XLogP of 20.54, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,10-bis[3-(6-phenylpyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 170939838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).