dicyclohexyl-[2-[4-methyl-2,6-di(propan-2-yl)phenyl]phenyl]phosphane;4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)morpholine

C50H62N5OP — CID 123719759

IUPACdicyclohexyl-[2-[4-methyl-2,6-di(propan-2-yl)phenyl]phenyl]phosphane;4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)morpholine
SMILESCc1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1.c1cncc(-c2cc3c(cn2)[nH]c2ncc(N4CCOCC4)cc23)c1
InChIInChI=1S/C31H45P.C19H17N5O/c1-22(2)28-20-24(5)21-29(23(3)4)31(28)27-18-12-13-19-30(27)32(25-14-8-6-9-15-25)26-16-10-7-11-17-26;1-2-13(10-20-3-1)17-9-15-16-8-14(24-4-6-25-7-5-24)11-22-19(16)23-18(15)12-21-17/h12-13,18-23,25-26H,6-11,14-17H2,1-5H3;1-3,8-12H,4-7H2,(H,22,23)
InChIKeyZYXAKGUQDROGSC-UHFFFAOYSA-N
MW780.05 g/mol
LogP12.69
Rot. Bonds8

About dicyclohexyl-[2-[4-methyl-2,6-di(propan-2-yl)phenyl]phenyl]phosphane;4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)morpholine

dicyclohexyl-[2-[4-methyl-2,6-di(propan-2-yl)phenyl]phenyl]phosphane;4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)morpholine (PubChem CID 123719759) has the molecular formula C50H62N5OP and a molecular weight of 780.05 g/mol. Its IUPAC name is dicyclohexyl-[2-[4-methyl-2,6-di(propan-2-yl)phenyl]phenyl]phosphane;4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)morpholine.

Molecular Properties

Compound Namedicyclohexyl-[2-[4-methyl-2,6-di(propan-2-yl)phenyl]phenyl]phosphane;4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)morpholine
PubChem CID123719759
Molecular FormulaC50H62N5OP
Molecular Weight780.05 g/mol
Exact Mass779.47
IUPAC Namedicyclohexyl-[2-[4-methyl-2,6-di(propan-2-yl)phenyl]phenyl]phosphane;4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)morpholine
SMILESCc1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1.c1cncc(-c2cc3c(cn2)[nH]c2ncc(N4CCOCC4)cc23)c1
InChIInChI=1S/C31H45P.C19H17N5O/c1-22(2)28-20-24(5)21-29(23(3)4)31(28)27-18-12-13-19-30(27)32(25-14-8-6-9-15-25)26-16-10-7-11-17-26;1-2-13(10-20-3-1)17-9-15-16-8-14(24-4-6-25-7-5-24)11-22-19(16)23-18(15)12-21-17/h12-13,18-23,25-26H,6-11,14-17H2,1-5H3;1-3,8-12H,4-7H2,(H,22,23)
InChIKeyZYXAKGUQDROGSC-UHFFFAOYSA-N
XLogP12.69
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.05
LogP ≤ 512.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dicyclohexyl-[2-[4-methyl-2,6-di(propan-2-yl)phenyl]phenyl]phosphane;4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)morpholine?
The IUPAC name of dicyclohexyl-[2-[4-methyl-2,6-di(propan-2-yl)phenyl]phenyl]phosphane;4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)morpholine (CID 123719759) is dicyclohexyl-[2-[4-methyl-2,6-di(propan-2-yl)phenyl]phenyl]phosphane;4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)morpholine.
What is the SMILES notation for dicyclohexyl-[2-[4-methyl-2,6-di(propan-2-yl)phenyl]phenyl]phosphane;4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)morpholine?
The canonical SMILES for dicyclohexyl-[2-[4-methyl-2,6-di(propan-2-yl)phenyl]phenyl]phosphane;4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)morpholine is Cc1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1.c1cncc(-c2cc3c(cn2)[nH]c2ncc(N4CCOCC4)cc23)c1.
What is the InChIKey of dicyclohexyl-[2-[4-methyl-2,6-di(propan-2-yl)phenyl]phenyl]phosphane;4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)morpholine?
The InChIKey is ZYXAKGUQDROGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45P.C19H17N5O/c1-22(2)28-20-24(5)21-29(23(3)4)31(28)27-18-12-13-19-30(27)32(25-14-8-6-9-15-25)26-16-10-7-11-17-26;1-2-13(10-20-3-1)17-9-15-16-8-14(24-4-6-25-7-5-24)11-22-19(16)23-18(15)12-21-17/h12-13,18-23,25-26H,6-11,14-17H2,1-5H3;1-3,8-12H,4-7H2,(H,22,23).
What are the key properties of dicyclohexyl-[2-[4-methyl-2,6-di(propan-2-yl)phenyl]phenyl]phosphane;4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)morpholine?
dicyclohexyl-[2-[4-methyl-2,6-di(propan-2-yl)phenyl]phenyl]phosphane;4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)morpholine has a molecular weight of 780.05 g/mol, XLogP of 12.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl-[2-[4-methyl-2,6-di(propan-2-yl)phenyl]phenyl]phosphane;4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)morpholine is sourced from PubChem (CID 123719759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).