5-bis(9,9-dimethylfluoren-3-yl)phosphoryl-23-thiahexacyclo[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

C54H39OPS — CID 138742195

IUPAC5-bis(9,9-dimethylfluoren-3-yl)phosphoryl-23-thiahexacyclo[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
SMILESCC1(C)c2ccccc2-c2cc(P(=O)(c3ccc4c(c3)-c3ccccc3C4(C)C)c3ccc4c(c3)c3ccccc3c3cc5c(cc43)sc3ccccc35)ccc21
InChIInChI=1S/C54H39OPS/c1-53(2)47-18-10-7-15-38(47)44-28-33(22-25-49(44)53)56(55,34-23-26-50-45(29-34)39-16-8-11-19-48(39)54(50,3)4)32-21-24-37-41(27-32)35-13-5-6-14-36(35)42-30-46-40-17-9-12-20-51(40)57-52(46)31-43(37)42/h5-31H,1-4H3
InChIKeyPTCQHAUZYUZGKU-UHFFFAOYSA-N
MW766.95 g/mol
LogP13.77
Rot. Bonds3

About 5-bis(9,9-dimethylfluoren-3-yl)phosphoryl-23-thiahexacyclo[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

5-bis(9,9-dimethylfluoren-3-yl)phosphoryl-23-thiahexacyclo[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 (PubChem CID 138742195) has the molecular formula C54H39OPS and a molecular weight of 766.95 g/mol. Its IUPAC name is 5-bis(9,9-dimethylfluoren-3-yl)phosphoryl-23-thiahexacyclo[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.

Molecular Properties

Compound Name5-bis(9,9-dimethylfluoren-3-yl)phosphoryl-23-thiahexacyclo[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
PubChem CID138742195
Molecular FormulaC54H39OPS
Molecular Weight766.95 g/mol
Exact Mass766.25
IUPAC Name5-bis(9,9-dimethylfluoren-3-yl)phosphoryl-23-thiahexacyclo[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
SMILESCC1(C)c2ccccc2-c2cc(P(=O)(c3ccc4c(c3)-c3ccccc3C4(C)C)c3ccc4c(c3)c3ccccc3c3cc5c(cc43)sc3ccccc35)ccc21
InChIInChI=1S/C54H39OPS/c1-53(2)47-18-10-7-15-38(47)44-28-33(22-25-49(44)53)56(55,34-23-26-50-45(29-34)39-16-8-11-19-48(39)54(50,3)4)32-21-24-37-41(27-32)35-13-5-6-14-36(35)42-30-46-40-17-9-12-20-51(40)57-52(46)31-43(37)42/h5-31H,1-4H3
InChIKeyPTCQHAUZYUZGKU-UHFFFAOYSA-N
XLogP13.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.95
LogP ≤ 513.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-bis(9,9-dimethylfluoren-3-yl)phosphoryl-23-thiahexacyclo[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 with MolForge

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Related Compounds

2-(9,9-dimethylfluoren-3-yl)-4-(4-phenylphenyl)-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)pyridine
CID 154599946
15,25,25-trimethyl-5-thia-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2(14),3,6,8,10,12,16,18(26),19,21,23-dodecaene
CID 145449904
3-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 134387503
3,6-bis(diphenylphosphoryl)-9,9-dimethylfluorene
CID 58758028
15-[4-[4-(19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaen-15-yl)phenyl]phenyl]-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene
CID 89492523
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(23,23-dimethyl-5-hexacyclo[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-dodecaenyl)phenyl]-4-phenylaniline
CID 122493609
N,N-bis(9,9-dimethylfluoren-2-yl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-amine
CID 146647948
N-(9,9-dimethylfluoren-2-yl)-N-(35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(26),2,4,6,8,10,12,14,16,18,20(25),21,23,27,29,31,33,36-octadecaen-22-yl)dibenzofuran-2-amine
CID 130464947
9-phenyl-3-[(9-phenylcarbazol-3-yl)-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phosphoryl]carbazole
CID 139538399
32-(4-dibenzothiophen-2-ylphenyl)-28,28-dimethyl-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19,21(29),22,24,26,30-pentadecaene
CID 122527974
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 168839548
20-diphenylphosphoryl-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 138741697

Frequently Asked Questions

What is the IUPAC name of 5-bis(9,9-dimethylfluoren-3-yl)phosphoryl-23-thiahexacyclo[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?
The IUPAC name of 5-bis(9,9-dimethylfluoren-3-yl)phosphoryl-23-thiahexacyclo[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 138742195) is 5-bis(9,9-dimethylfluoren-3-yl)phosphoryl-23-thiahexacyclo[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.
What is the SMILES notation for 5-bis(9,9-dimethylfluoren-3-yl)phosphoryl-23-thiahexacyclo[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?
The canonical SMILES for 5-bis(9,9-dimethylfluoren-3-yl)phosphoryl-23-thiahexacyclo[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 is CC1(C)c2ccccc2-c2cc(P(=O)(c3ccc4c(c3)-c3ccccc3C4(C)C)c3ccc4c(c3)c3ccccc3c3cc5c(cc43)sc3ccccc35)ccc21.
What is the InChIKey of 5-bis(9,9-dimethylfluoren-3-yl)phosphoryl-23-thiahexacyclo[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?
The InChIKey is PTCQHAUZYUZGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39OPS/c1-53(2)47-18-10-7-15-38(47)44-28-33(22-25-49(44)53)56(55,34-23-26-50-45(29-34)39-16-8-11-19-48(39)54(50,3)4)32-21-24-37-41(27-32)35-13-5-6-14-36(35)42-30-46-40-17-9-12-20-51(40)57-52(46)31-43(37)42/h5-31H,1-4H3.
What are the key properties of 5-bis(9,9-dimethylfluoren-3-yl)phosphoryl-23-thiahexacyclo[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?
5-bis(9,9-dimethylfluoren-3-yl)phosphoryl-23-thiahexacyclo[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 has a molecular weight of 766.95 g/mol, XLogP of 13.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bis(9,9-dimethylfluoren-3-yl)phosphoryl-23-thiahexacyclo[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 is sourced from PubChem (CID 138742195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).