9'-(3-pyren-1-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]

C55H32 — CID 140962412

IUPAC9'-(3-pyren-1-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]
SMILESc1cc(-c2cc3c(c4ccccc24)-c2cc4ccccc4cc2C32c3ccccc3-c3ccccc32)cc(-c2ccc3ccc4cccc5ccc2c3c45)c1
InChIInChI=1S/C55H32/c1-2-12-37-31-50-47(30-36(37)11-1)54-44-20-4-3-17-41(44)46(32-51(54)55(50)48-21-7-5-18-42(48)43-19-6-8-22-49(43)55)39-16-10-15-38(29-39)40-27-25-35-24-23-33-13-9-14-34-26-28-45(40)53(35)52(33)34/h1-32H
InChIKeyINUHVRIUCJVBMF-UHFFFAOYSA-N
MW692.86 g/mol
LogP14.57
Rot. Bonds2

About 9'-(3-pyren-1-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]

9'-(3-pyren-1-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene] (PubChem CID 140962412) has the molecular formula C55H32 and a molecular weight of 692.86 g/mol. Its IUPAC name is 9'-(3-pyren-1-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene].

Molecular Properties

Compound Name9'-(3-pyren-1-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]
PubChem CID140962412
Molecular FormulaC55H32
Molecular Weight692.86 g/mol
Exact Mass692.25
IUPAC Name9'-(3-pyren-1-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]
SMILESc1cc(-c2cc3c(c4ccccc24)-c2cc4ccccc4cc2C32c3ccccc3-c3ccccc32)cc(-c2ccc3ccc4cccc5ccc2c3c45)c1
InChIInChI=1S/C55H32/c1-2-12-37-31-50-47(30-36(37)11-1)54-44-20-4-3-17-41(44)46(32-51(54)55(50)48-21-7-5-18-42(48)43-19-6-8-22-49(43)55)39-16-10-15-38(29-39)40-27-25-35-24-23-33-13-9-14-34-26-28-45(40)53(35)52(33)34/h1-32H
InChIKeyINUHVRIUCJVBMF-UHFFFAOYSA-N
XLogP14.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.86
LogP ≤ 514.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 9'-(3-pyren-1-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene] with MolForge

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Related Compounds

9'-(3-phenanthren-9-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]
CID 140961818
9'-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]
CID 140962964
20'-(2-pyren-1-ylphenyl)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene];20'-(3-pyren-1-ylphenyl)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene];20'-(4-pyren-1-ylphenyl)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]
CID 158430376
17'-(2-fluoranthen-3-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene];17'-(3-fluoranthen-3-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene];17'-(2-pyren-1-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene];17'-(3-pyren-1-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene];17'-(4-pyren-1-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]
CID 161463625
17'-(3-pyren-1-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]
CID 140962092
9'-(3-fluoranthen-3-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]
CID 140962679
2-[3-[6-(4-naphthalen-2-ylphenyl)pyren-1-yl]phenyl]-9,9'-spirobi[fluorene]
CID 170778750
5-(4-naphthalen-1-ylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]
CID 101471754
1-[9,10-bis[9,9-bis(4-methylphenyl)fluoren-2-yl]anthracen-2-yl]pyrene
CID 59859297
17'-benzo[c]phenanthren-5-ylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene];17'-(7,12-diphenylbenzo[k]fluoranthen-3-yl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene];17'-fluoranthen-3-ylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene];17'-pyren-1-ylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene];17'-triphenylen-2-ylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]
CID 158296236
1-[3-(9,9-diphenylfluoren-2-yl)phenyl]-6-(3-naphthalen-1-ylphenyl)pyrene
CID 170778639
9'-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]
CID 140962359

Frequently Asked Questions

What is the IUPAC name of 9'-(3-pyren-1-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]?
The IUPAC name of 9'-(3-pyren-1-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene] (CID 140962412) is 9'-(3-pyren-1-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene].
What is the SMILES notation for 9'-(3-pyren-1-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]?
The canonical SMILES for 9'-(3-pyren-1-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene] is c1cc(-c2cc3c(c4ccccc24)-c2cc4ccccc4cc2C32c3ccccc3-c3ccccc32)cc(-c2ccc3ccc4cccc5ccc2c3c45)c1.
What is the InChIKey of 9'-(3-pyren-1-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]?
The InChIKey is INUHVRIUCJVBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H32/c1-2-12-37-31-50-47(30-36(37)11-1)54-44-20-4-3-17-41(44)46(32-51(54)55(50)48-21-7-5-18-42(48)43-19-6-8-22-49(43)55)39-16-10-15-38(29-39)40-27-25-35-24-23-33-13-9-14-34-26-28-45(40)53(35)52(33)34/h1-32H.
What are the key properties of 9'-(3-pyren-1-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]?
9'-(3-pyren-1-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene] has a molecular weight of 692.86 g/mol, XLogP of 14.57, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9'-(3-pyren-1-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene] is sourced from PubChem (CID 140962412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).