3-diphenylphosphorylhexahelicene

C38H25OP — CID 10896698

IUPAC3-diphenylphosphorylhexahelicene
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc2c(ccc3ccc4ccc5ccc6ccccc6c5c4c32)c1
InChIInChI=1S/C38H25OP/c39-40(31-10-3-1-4-11-31,32-12-5-2-6-13-32)33-23-24-35-30(25-33)22-21-28-18-20-29-19-17-27-16-15-26-9-7-8-14-34(26)36(27)38(29)37(28)35/h1-25H
InChIKeySJQDZKIGZDUCFK-UHFFFAOYSA-N
MW528.59 g/mol
LogP9.09
Rot. Bonds3

About 3-diphenylphosphorylhexahelicene

3-diphenylphosphorylhexahelicene (PubChem CID 10896698) has the molecular formula C38H25OP and a molecular weight of 528.59 g/mol. Its IUPAC name is 3-diphenylphosphorylhexahelicene.

Molecular Properties

Compound Name3-diphenylphosphorylhexahelicene
PubChem CID10896698
Molecular FormulaC38H25OP
Molecular Weight528.59 g/mol
Exact Mass528.16
IUPAC Name3-diphenylphosphorylhexahelicene
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc2c(ccc3ccc4ccc5ccc6ccccc6c5c4c32)c1
InChIInChI=1S/C38H25OP/c39-40(31-10-3-1-4-11-31,32-12-5-2-6-13-32)33-23-24-35-30(25-33)22-21-28-18-20-29-19-17-27-16-15-26-9-7-8-14-34(26)36(27)38(29)37(28)35/h1-25H
InChIKeySJQDZKIGZDUCFK-UHFFFAOYSA-N
XLogP9.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.59
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-diphenylphosphorylphenanthrene
CID 170944174
2-[[4-bis(4-dinaphthalen-2-ylphosphorylphenyl)phosphorylphenyl]-naphthalen-2-ylphosphoryl]naphthalene
CID 58982890
6-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665421
4-[4-(3-diphenylphosphorylphenyl)phenyl]heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaene
CID 167411227
6-dinaphthalen-2-ylphosphoryl-13-[naphthalen-2-yl(phenyl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaene
CID 134336805
2-[[4-(4-dinaphthalen-2-ylphosphorylphenyl)phenyl]-naphthalen-2-ylphosphoryl]naphthalene
CID 58982866
heptacyclo[16.12.0.02,15.03,12.04,9.020,29.021,26]triaconta-1(30),2(15),3(12),4,6,8,10,13,16,18,20(29),21,23,25,27-pentadecaene
CID 155637443
6-diphenylphosphoryl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11,13,15,18,20,22,24-dodecaene
CID 134336545
pentacyclo[8.8.0.02,7.03,16.013,18]octadeca-1(10),2(7),3,5,8,11,13(18),14,16-nonaene
CID 163289904
9-anthracen-9-yl-10-(4-diphenylphosphorylphenyl)anthracene
CID 122597792
5-[4-[naphthalen-2-yl(phenyl)phosphoryl]phenyl]benzo[a]anthracene
CID 118672810
13-(6-diphenylphosphorylnaphthalen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 134453877

Frequently Asked Questions

What is the IUPAC name of 3-diphenylphosphorylhexahelicene?
The IUPAC name of 3-diphenylphosphorylhexahelicene (CID 10896698) is 3-diphenylphosphorylhexahelicene.
What is the SMILES notation for 3-diphenylphosphorylhexahelicene?
The canonical SMILES for 3-diphenylphosphorylhexahelicene is O=P(c1ccccc1)(c1ccccc1)c1ccc2c(ccc3ccc4ccc5ccc6ccccc6c5c4c32)c1.
What is the InChIKey of 3-diphenylphosphorylhexahelicene?
The InChIKey is SJQDZKIGZDUCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25OP/c39-40(31-10-3-1-4-11-31,32-12-5-2-6-13-32)33-23-24-35-30(25-33)22-21-28-18-20-29-19-17-27-16-15-26-9-7-8-14-34(26)36(27)38(29)37(28)35/h1-25H.
What are the key properties of 3-diphenylphosphorylhexahelicene?
3-diphenylphosphorylhexahelicene has a molecular weight of 528.59 g/mol, XLogP of 9.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diphenylphosphorylhexahelicene is sourced from PubChem (CID 10896698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).