[6-(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-dodecaen-13-yl)naphthalen-2-yl]-naphthalen-2-yl-quinolin-6-yl-sulfanylidene-λ5-phosphane

C52H32N3PS — CID 134453842

IUPAC[6-(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-dodecaen-13-yl)naphthalen-2-yl]-naphthalen-2-yl-quinolin-6-yl-sulfanylidene-λ5-phosphane
SMILESS=P(c1ccc2ccccc2c1)(c1ccc2cc(-c3ccc4c5c6ccccc6ccc5c5nc6ccccc6n5c4c3)ccc2c1)c1ccc2ncccc2c1
InChIInChI=1S/C52H32N3PS/c57-56(41-21-17-33-8-1-2-10-35(33)29-41,43-23-26-47-40(31-43)11-7-27-53-47)42-22-18-37-28-36(15-16-38(37)30-42)39-20-24-45-50(32-39)55-49-14-6-5-13-48(49)54-52(55)46-25-19-34-9-3-4-12-44(34)51(45)46/h1-32H
InChIKeyLBJDWELTXCHTGD-UHFFFAOYSA-N
MW761.89 g/mol
LogP12.22
Rot. Bonds4

About [6-(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-dodecaen-13-yl)naphthalen-2-yl]-naphthalen-2-yl-quinolin-6-yl-sulfanylidene-λ5-phosphane

[6-(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-dodecaen-13-yl)naphthalen-2-yl]-naphthalen-2-yl-quinolin-6-yl-sulfanylidene-λ5-phosphane (PubChem CID 134453842) has the molecular formula C52H32N3PS and a molecular weight of 761.89 g/mol. Its IUPAC name is [6-(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-dodecaen-13-yl)naphthalen-2-yl]-naphthalen-2-yl-quinolin-6-yl-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name[6-(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-dodecaen-13-yl)naphthalen-2-yl]-naphthalen-2-yl-quinolin-6-yl-sulfanylidene-λ5-phosphane
PubChem CID134453842
Molecular FormulaC52H32N3PS
Molecular Weight761.89 g/mol
Exact Mass761.21
IUPAC Name[6-(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-dodecaen-13-yl)naphthalen-2-yl]-naphthalen-2-yl-quinolin-6-yl-sulfanylidene-λ5-phosphane
SMILESS=P(c1ccc2ccccc2c1)(c1ccc2cc(-c3ccc4c5c6ccccc6ccc5c5nc6ccccc6n5c4c3)ccc2c1)c1ccc2ncccc2c1
InChIInChI=1S/C52H32N3PS/c57-56(41-21-17-33-8-1-2-10-35(33)29-41,43-23-26-47-40(31-43)11-7-27-53-47)42-22-18-37-28-36(15-16-38(37)30-42)39-20-24-45-50(32-39)55-49-14-6-5-13-48(49)54-52(55)46-25-19-34-9-3-4-12-44(34)51(45)46/h1-32H
InChIKeyLBJDWELTXCHTGD-UHFFFAOYSA-N
XLogP12.22
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.89
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [6-(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-dodecaen-13-yl)naphthalen-2-yl]-naphthalen-2-yl-quinolin-6-yl-sulfanylidene-λ5-phosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

13-(7-dimethylphosphorylnaphthalen-2-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;13-(7-dimethylphosphorylnaphthalen-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;13-(4-dimethylphosphorylphenyl)-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;13-(4-dimethylphosphorylphenyl)-3,10,21-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene
CID 161400949
[7-(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-4-yl)naphthalen-2-yl]-dinaphthalen-2-yl-sulfanylidene-λ5-phosphane
CID 163989010
[6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)naphthalen-2-yl]-diphenyl-sulfanylidene-λ5-phosphane
CID 134453966
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
(21-naphthalen-2-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-13-yl)-diphenyl-sulfanylidene-λ5-phosphane
CID 134336792
[6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)naphthalen-2-yl]-dinaphthalen-1-yl-sulfanylidene-λ5-phosphane
CID 134459822
13-[6-[naphthalen-1-yl(phenyl)phosphoryl]naphthalen-2-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 134453866
[6-(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-dodecaen-13-yl)naphthalen-2-yl]-phenyl-quinazolin-2-yl-sulfanylidene-λ5-phosphane
CID 134453980
2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl-diphenyl-sulfanylidene-λ5-phosphane
CID 134341846
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-4-yl-naphthalen-2-yl-pyridin-3-yl-sulfanylidene-λ5-phosphane
CID 134336299
[6-(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)phenanthren-3-yl]-diphenyl-sulfanylidene-λ5-phosphane
CID 163459089
14-(9,10-dinaphthalen-2-ylanthracen-2-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 89391817

Frequently Asked Questions

What is the IUPAC name of [6-(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-dodecaen-13-yl)naphthalen-2-yl]-naphthalen-2-yl-quinolin-6-yl-sulfanylidene-λ5-phosphane?
The IUPAC name of [6-(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-dodecaen-13-yl)naphthalen-2-yl]-naphthalen-2-yl-quinolin-6-yl-sulfanylidene-λ5-phosphane (CID 134453842) is [6-(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-dodecaen-13-yl)naphthalen-2-yl]-naphthalen-2-yl-quinolin-6-yl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for [6-(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-dodecaen-13-yl)naphthalen-2-yl]-naphthalen-2-yl-quinolin-6-yl-sulfanylidene-λ5-phosphane?
The canonical SMILES for [6-(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-dodecaen-13-yl)naphthalen-2-yl]-naphthalen-2-yl-quinolin-6-yl-sulfanylidene-λ5-phosphane is S=P(c1ccc2ccccc2c1)(c1ccc2cc(-c3ccc4c5c6ccccc6ccc5c5nc6ccccc6n5c4c3)ccc2c1)c1ccc2ncccc2c1.
What is the InChIKey of [6-(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-dodecaen-13-yl)naphthalen-2-yl]-naphthalen-2-yl-quinolin-6-yl-sulfanylidene-λ5-phosphane?
The InChIKey is LBJDWELTXCHTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N3PS/c57-56(41-21-17-33-8-1-2-10-35(33)29-41,43-23-26-47-40(31-43)11-7-27-53-47)42-22-18-37-28-36(15-16-38(37)30-42)39-20-24-45-50(32-39)55-49-14-6-5-13-48(49)54-52(55)46-25-19-34-9-3-4-12-44(34)51(45)46/h1-32H.
What are the key properties of [6-(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-dodecaen-13-yl)naphthalen-2-yl]-naphthalen-2-yl-quinolin-6-yl-sulfanylidene-λ5-phosphane?
[6-(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-dodecaen-13-yl)naphthalen-2-yl]-naphthalen-2-yl-quinolin-6-yl-sulfanylidene-λ5-phosphane has a molecular weight of 761.89 g/mol, XLogP of 12.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(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-dodecaen-13-yl)naphthalen-2-yl]-naphthalen-2-yl-quinolin-6-yl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 134453842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).