cyclohexa-1,5-dien-1-yl-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaen-25-yl)-phenylphosphane

C35H25N2P — CID 146639852

IUPACcyclohexa-1,5-dien-1-yl-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaen-25-yl)-phenylphosphane
SMILESC1=CC(P(c2ccccc2)c2cc3ccccc3c3c4ccccc4n4c5ccccc5nc4c23)=CCC1
InChIInChI=1S/C35H25N2P/c1-3-14-25(15-4-1)38(26-16-5-2-6-17-26)32-23-24-13-7-8-18-27(24)33-28-19-9-11-21-30(28)37-31-22-12-10-20-29(31)36-35(37)34(32)33/h1,3-5,7-23H,2,6H2
InChIKeyYCERXGUAZPJGRT-UHFFFAOYSA-N
MW504.57 g/mol
LogP8.61
Rot. Bonds3

About cyclohexa-1,5-dien-1-yl-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaen-25-yl)-phenylphosphane

cyclohexa-1,5-dien-1-yl-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaen-25-yl)-phenylphosphane (PubChem CID 146639852) has the molecular formula C35H25N2P and a molecular weight of 504.57 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-yl-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaen-25-yl)-phenylphosphane.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-yl-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaen-25-yl)-phenylphosphane
PubChem CID146639852
Molecular FormulaC35H25N2P
Molecular Weight504.57 g/mol
Exact Mass504.18
IUPAC Namecyclohexa-1,5-dien-1-yl-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaen-25-yl)-phenylphosphane
SMILESC1=CC(P(c2ccccc2)c2cc3ccccc3c3c4ccccc4n4c5ccccc5nc4c23)=CCC1
InChIInChI=1S/C35H25N2P/c1-3-14-25(15-4-1)38(26-16-5-2-6-17-26)32-23-24-13-7-8-18-27(24)33-28-19-9-11-21-30(28)37-31-22-12-10-20-29(31)36-35(37)34(32)33/h1,3-5,7-23H,2,6H2
InChIKeyYCERXGUAZPJGRT-UHFFFAOYSA-N
XLogP8.61
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.57
LogP ≤ 58.61
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 cyclohexa-1,5-dien-1-yl-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaen-25-yl)-phenylphosphane with MolForge

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Related Compounds

3,10-diazaheptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2,4,6,8,11,13,15,18,20,22,24,26,28-tetradecaene
CID 139436188
naphthalen-2-yl-phenyl-(4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-6-yl)phosphane
CID 134336918
3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl-pyridin-3-yl-pyridin-4-ylphosphane
CID 134337046
2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.014,19.022,27]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaene
CID 134336257
5-[4-[7-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]naphthalen-2-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 154932424
3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl-diphenyl-sulfanylidene-λ5-phosphane
CID 134341871
14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-17-yl-phenyl-quinolin-3-ylphosphane
CID 134336941
14-ethyl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 122533720
14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl-naphthalen-2-yl-phenanthren-2-ylphosphane
CID 134336951
3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene;3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;tris(2,2-dimethylpropane)
CID 157126087
13-phenanthren-3-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 122593145
phenanthren-2-yl-phenyl-selanylidene-(4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-6-yl)-λ5-phosphane
CID 154586435

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-yl-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaen-25-yl)-phenylphosphane?
The IUPAC name of cyclohexa-1,5-dien-1-yl-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaen-25-yl)-phenylphosphane (CID 146639852) is cyclohexa-1,5-dien-1-yl-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaen-25-yl)-phenylphosphane.
What is the SMILES notation for cyclohexa-1,5-dien-1-yl-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaen-25-yl)-phenylphosphane?
The canonical SMILES for cyclohexa-1,5-dien-1-yl-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaen-25-yl)-phenylphosphane is C1=CC(P(c2ccccc2)c2cc3ccccc3c3c4ccccc4n4c5ccccc5nc4c23)=CCC1.
What is the InChIKey of cyclohexa-1,5-dien-1-yl-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaen-25-yl)-phenylphosphane?
The InChIKey is YCERXGUAZPJGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25N2P/c1-3-14-25(15-4-1)38(26-16-5-2-6-17-26)32-23-24-13-7-8-18-27(24)33-28-19-9-11-21-30(28)37-31-22-12-10-20-29(31)36-35(37)34(32)33/h1,3-5,7-23H,2,6H2.
What are the key properties of cyclohexa-1,5-dien-1-yl-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaen-25-yl)-phenylphosphane?
cyclohexa-1,5-dien-1-yl-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaen-25-yl)-phenylphosphane has a molecular weight of 504.57 g/mol, XLogP of 8.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-yl-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaen-25-yl)-phenylphosphane is sourced from PubChem (CID 146639852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).