17-(9,9-diphenylfluoren-2-yl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene

C54H34S — CID 146578675

IUPAC17-(9,9-diphenylfluoren-2-yl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(C4c5c(c6ccccc6c6ccccc56)Sc5c4c4ccccc4c4ccccc54)cc32)cc1
InChIInChI=1S/C54H34S/c1-3-17-35(18-4-1)54(36-19-5-2-6-20-36)47-30-16-15-25-41(47)42-32-31-34(33-48(42)54)49-50-43-26-11-7-21-37(43)39-23-9-13-28-45(39)52(50)55-53-46-29-14-10-24-40(46)38-22-8-12-27-44(38)51(49)53/h1-33,49H
InChIKeyFSHXOJMRNCCZQN-UHFFFAOYSA-N
MW714.93 g/mol
LogP14.31
Rot. Bonds3

About 17-(9,9-diphenylfluoren-2-yl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene

17-(9,9-diphenylfluoren-2-yl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene (PubChem CID 146578675) has the molecular formula C54H34S and a molecular weight of 714.93 g/mol. Its IUPAC name is 17-(9,9-diphenylfluoren-2-yl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene.

Molecular Properties

Compound Name17-(9,9-diphenylfluoren-2-yl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene
PubChem CID146578675
Molecular FormulaC54H34S
Molecular Weight714.93 g/mol
Exact Mass714.24
IUPAC Name17-(9,9-diphenylfluoren-2-yl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(C4c5c(c6ccccc6c6ccccc56)Sc5c4c4ccccc4c4ccccc54)cc32)cc1
InChIInChI=1S/C54H34S/c1-3-17-35(18-4-1)54(36-19-5-2-6-20-36)47-30-16-15-25-41(47)42-32-31-34(33-48(42)54)49-50-43-26-11-7-21-37(43)39-23-9-13-28-45(39)52(50)55-53-46-29-14-10-24-40(46)38-22-8-12-27-44(38)51(49)53/h1-33,49H
InChIKeyFSHXOJMRNCCZQN-UHFFFAOYSA-N
XLogP14.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.93
LogP ≤ 514.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 17-(9,9-diphenylfluoren-2-yl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene with MolForge

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Related Compounds

17-dibenzothiophen-3-yl-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(9,9-dimethylfluoren-2-yl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(9,9-diphenylfluoren-2-yl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;3-(2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaen-17-yl)dibenzofuran
CID 157389023
17-[4-(9,9-diphenylfluoren-2-yl)phenyl]-17-phenyl-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene
CID 146578707
9-phenyl-2-(2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaen-17-yl)carbazole
CID 146578711
9-(9,9-diphenylfluoren-2-yl)-10-(4-phenylphenyl)anthracene
CID 140792270
17-(9,9-dimethylfluoren-2-yl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene
CID 146578633
9,9-diphenylfluorene;methane
CID 145331804
9,9-diphenylfluorene;methane
CID 145140147
2-ethenyl-9,9-diphenylfluorene
CID 144583514
9-[3-(9H-fluoren-9-yl)phenyl]-9-phenylfluorene
CID 123461453
9-(9-phenylfluoren-9-yl)anthracene
CID 174477278
12-[4-(9,9-diphenylfluoren-2-yl)phenyl]-12H-benzo[a]xanthene
CID 146578726
2-(9,9-diphenyl-7-triphenylen-2-ylfluoren-2-yl)triphenylene
CID 58795230

Frequently Asked Questions

What is the IUPAC name of 17-(9,9-diphenylfluoren-2-yl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene?
The IUPAC name of 17-(9,9-diphenylfluoren-2-yl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene (CID 146578675) is 17-(9,9-diphenylfluoren-2-yl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene.
What is the SMILES notation for 17-(9,9-diphenylfluoren-2-yl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene?
The canonical SMILES for 17-(9,9-diphenylfluoren-2-yl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene is c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(C4c5c(c6ccccc6c6ccccc56)Sc5c4c4ccccc4c4ccccc54)cc32)cc1.
What is the InChIKey of 17-(9,9-diphenylfluoren-2-yl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene?
The InChIKey is FSHXOJMRNCCZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34S/c1-3-17-35(18-4-1)54(36-19-5-2-6-20-36)47-30-16-15-25-41(47)42-32-31-34(33-48(42)54)49-50-43-26-11-7-21-37(43)39-23-9-13-28-45(39)52(50)55-53-46-29-14-10-24-40(46)38-22-8-12-27-44(38)51(49)53/h1-33,49H.
What are the key properties of 17-(9,9-diphenylfluoren-2-yl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene?
17-(9,9-diphenylfluoren-2-yl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene has a molecular weight of 714.93 g/mol, XLogP of 14.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(9,9-diphenylfluoren-2-yl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene is sourced from PubChem (CID 146578675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).