2'-[8-(4-phenylphenyl)-17-tricyclo[8.8.0.02,7]octadeca-1(10),2,4,6,8,11,13,15,17-nonaenyl]spiro[benzo[a]phenalene-7,9'-fluorene]

C59H38 — CID 153485110

IUPAC2'-[8-(4-phenylphenyl)-17-tricyclo[8.8.0.02,7]octadeca-1(10),2,4,6,8,11,13,15,17-nonaenyl]spiro[benzo[a]phenalene-7,9'-fluorene]
SMILESc1ccc(-c2ccc(-c3cc4ccccccc(-c5ccc6c(c5)C5(c7ccccc7-6)c6ccccc6-c6cccc7cccc5c67)cc4c4ccccc34)cc2)cc1
InChIInChI=1S/C59H38/c1-2-5-19-45-37-52(41-32-30-40(31-33-41)39-16-6-3-7-17-39)46-22-8-9-23-47(46)53(45)36-43(18-4-1)44-34-35-50-48-24-10-12-27-54(48)59(57(50)38-44)55-28-13-11-25-49(55)51-26-14-20-42-21-15-29-56(59)58(42)51/h1-38H/b2-1+,4-1-,5-2+,18-4-,19-5-,43-18+,43-36-,45-19-,53-36-
InChIKeyAFSKSJHJJKHDFF-VESZJFTASA-N
MW746.95 g/mol
LogP15.62
Rot. Bonds3

About 2'-[8-(4-phenylphenyl)-17-tricyclo[8.8.0.02,7]octadeca-1(10),2,4,6,8,11,13,15,17-nonaenyl]spiro[benzo[a]phenalene-7,9'-fluorene]

2'-[8-(4-phenylphenyl)-17-tricyclo[8.8.0.02,7]octadeca-1(10),2,4,6,8,11,13,15,17-nonaenyl]spiro[benzo[a]phenalene-7,9'-fluorene] (PubChem CID 153485110) has the molecular formula C59H38 and a molecular weight of 746.95 g/mol. Its IUPAC name is 2'-[8-(4-phenylphenyl)-17-tricyclo[8.8.0.02,7]octadeca-1(10),2,4,6,8,11,13,15,17-nonaenyl]spiro[benzo[a]phenalene-7,9'-fluorene].

Molecular Properties

Compound Name2'-[8-(4-phenylphenyl)-17-tricyclo[8.8.0.02,7]octadeca-1(10),2,4,6,8,11,13,15,17-nonaenyl]spiro[benzo[a]phenalene-7,9'-fluorene]
PubChem CID153485110
Molecular FormulaC59H38
Molecular Weight746.95 g/mol
Exact Mass746.30
IUPAC Name2'-[8-(4-phenylphenyl)-17-tricyclo[8.8.0.02,7]octadeca-1(10),2,4,6,8,11,13,15,17-nonaenyl]spiro[benzo[a]phenalene-7,9'-fluorene]
SMILESc1ccc(-c2ccc(-c3cc4ccccccc(-c5ccc6c(c5)C5(c7ccccc7-6)c6ccccc6-c6cccc7cccc5c67)cc4c4ccccc34)cc2)cc1
InChIInChI=1S/C59H38/c1-2-5-19-45-37-52(41-32-30-40(31-33-41)39-16-6-3-7-17-39)46-22-8-9-23-47(46)53(45)36-43(18-4-1)44-34-35-50-48-24-10-12-27-54(48)59(57(50)38-44)55-28-13-11-25-49(55)51-26-14-20-42-21-15-29-56(59)58(42)51/h1-38H/b2-1+,4-1-,5-2+,18-4-,19-5-,43-18+,43-36-,45-19-,53-36-
InChIKeyAFSKSJHJJKHDFF-VESZJFTASA-N
XLogP15.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.95
LogP ≤ 515.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2'-[8-(4-phenylphenyl)-17-tricyclo[8.8.0.02,7]octadeca-1(10),2,4,6,8,11,13,15,17-nonaenyl]spiro[benzo[a]phenalene-7,9'-fluorene] with MolForge

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Related Compounds

2'-[12-(4-naphthalen-1-ylphenyl)chrysen-6-yl]spiro[benzo[a]phenalene-7,9'-fluorene]
CID 153485109
5-(4-spiro[benzo[a]phenalene-7,9'-fluorene]-9-ylphenyl)-1,10-phenanthroline
CID 155460544
2'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[benzo[a]phenalene-7,9'-fluorene]
CID 153485112
2-[3-[3-[3-(4-naphthalen-1-ylphenyl)phenyl]phenyl]phenyl]-9,9'-spirobi[fluorene]
CID 154591149
4-[4-[3-(9,9'-spirobi[fluorene]-2-yl)phenanthren-9-yl]phenyl]dibenzofuran
CID 87688527
N-naphthalen-1-yl-9'-phenyl-N-(2-phenylnaphthalen-1-yl)-7,7'-spirobi[benzo[a]phenalene]-3'-amine
CID 164965151
2,2'-di(perylen-2-yl)-9,9'-spirobi[fluorene]
CID 91280575
2'-(10-phenylanthracen-9-yl)-7'-[4-(10-phenylanthracen-9-yl)phenyl]-9,9'-spirobi[fluorene]
CID 58174877
4-[4-[3-(9,9'-spirobi[fluorene]-2-yl)phenanthren-9-yl]phenyl]dibenzothiophene
CID 87688456
2-(4-bromophenyl)spiro[fluorene-9,2'-tricyclo[5.3.1.03,11]undeca-1(10),3,5,7(11),8-pentaene]
CID 129087141
3-(4-phenylphenyl)spiro[fluorene-9,9'-hexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene]
CID 164845638
2',7'-bis[4-(10-phenylanthracen-9-yl)phenyl]-9,9'-spirobi[fluorene]
CID 58174873

Frequently Asked Questions

What is the IUPAC name of 2'-[8-(4-phenylphenyl)-17-tricyclo[8.8.0.02,7]octadeca-1(10),2,4,6,8,11,13,15,17-nonaenyl]spiro[benzo[a]phenalene-7,9'-fluorene]?
The IUPAC name of 2'-[8-(4-phenylphenyl)-17-tricyclo[8.8.0.02,7]octadeca-1(10),2,4,6,8,11,13,15,17-nonaenyl]spiro[benzo[a]phenalene-7,9'-fluorene] (CID 153485110) is 2'-[8-(4-phenylphenyl)-17-tricyclo[8.8.0.02,7]octadeca-1(10),2,4,6,8,11,13,15,17-nonaenyl]spiro[benzo[a]phenalene-7,9'-fluorene].
What is the SMILES notation for 2'-[8-(4-phenylphenyl)-17-tricyclo[8.8.0.02,7]octadeca-1(10),2,4,6,8,11,13,15,17-nonaenyl]spiro[benzo[a]phenalene-7,9'-fluorene]?
The canonical SMILES for 2'-[8-(4-phenylphenyl)-17-tricyclo[8.8.0.02,7]octadeca-1(10),2,4,6,8,11,13,15,17-nonaenyl]spiro[benzo[a]phenalene-7,9'-fluorene] is c1ccc(-c2ccc(-c3cc4ccccccc(-c5ccc6c(c5)C5(c7ccccc7-6)c6ccccc6-c6cccc7cccc5c67)cc4c4ccccc34)cc2)cc1.
What is the InChIKey of 2'-[8-(4-phenylphenyl)-17-tricyclo[8.8.0.02,7]octadeca-1(10),2,4,6,8,11,13,15,17-nonaenyl]spiro[benzo[a]phenalene-7,9'-fluorene]?
The InChIKey is AFSKSJHJJKHDFF-VESZJFTASA-N. The full InChI is InChI=1S/C59H38/c1-2-5-19-45-37-52(41-32-30-40(31-33-41)39-16-6-3-7-17-39)46-22-8-9-23-47(46)53(45)36-43(18-4-1)44-34-35-50-48-24-10-12-27-54(48)59(57(50)38-44)55-28-13-11-25-49(55)51-26-14-20-42-21-15-29-56(59)58(42)51/h1-38H/b2-1+,4-1-,5-2+,18-4-,19-5-,43-18+,43-36-,45-19-,53-36-.
What are the key properties of 2'-[8-(4-phenylphenyl)-17-tricyclo[8.8.0.02,7]octadeca-1(10),2,4,6,8,11,13,15,17-nonaenyl]spiro[benzo[a]phenalene-7,9'-fluorene]?
2'-[8-(4-phenylphenyl)-17-tricyclo[8.8.0.02,7]octadeca-1(10),2,4,6,8,11,13,15,17-nonaenyl]spiro[benzo[a]phenalene-7,9'-fluorene] has a molecular weight of 746.95 g/mol, XLogP of 15.62, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[8-(4-phenylphenyl)-17-tricyclo[8.8.0.02,7]octadeca-1(10),2,4,6,8,11,13,15,17-nonaenyl]spiro[benzo[a]phenalene-7,9'-fluorene] is sourced from PubChem (CID 153485110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).