4-[4-[6-[2-(1,3,3,5,5-pentamethylcyclohexyl)phenyl]-2-phenylbenzo[h]chromen-2-yl]phenyl]morpholine

C46H49NO2 — CID 130283528

IUPAC4-[4-[6-[2-(1,3,3,5,5-pentamethylcyclohexyl)phenyl]-2-phenylbenzo[h]chromen-2-yl]phenyl]morpholine
SMILESCC1(C)CC(C)(C)CC(C)(c2ccccc2-c2cc3c(c4ccccc24)OC(c2ccccc2)(c2ccc(N4CCOCC4)cc2)C=C3)C1
InChIInChI=1S/C46H49NO2/c1-43(2)30-44(3,4)32-45(5,31-43)41-18-12-11-16-38(41)40-29-33-23-24-46(34-13-7-6-8-14-34,49-42(33)39-17-10-9-15-37(39)40)35-19-21-36(22-20-35)47-25-27-48-28-26-47/h6-24,29H,25-28,30-32H2,1-5H3
InChIKeyNHCLYYVTCYWAQC-UHFFFAOYSA-N
MW647.90 g/mol
LogP11.19
Rot. Bonds5

About 4-[4-[6-[2-(1,3,3,5,5-pentamethylcyclohexyl)phenyl]-2-phenylbenzo[h]chromen-2-yl]phenyl]morpholine

4-[4-[6-[2-(1,3,3,5,5-pentamethylcyclohexyl)phenyl]-2-phenylbenzo[h]chromen-2-yl]phenyl]morpholine (PubChem CID 130283528) has the molecular formula C46H49NO2 and a molecular weight of 647.90 g/mol. Its IUPAC name is 4-[4-[6-[2-(1,3,3,5,5-pentamethylcyclohexyl)phenyl]-2-phenylbenzo[h]chromen-2-yl]phenyl]morpholine.

Molecular Properties

Compound Name4-[4-[6-[2-(1,3,3,5,5-pentamethylcyclohexyl)phenyl]-2-phenylbenzo[h]chromen-2-yl]phenyl]morpholine
PubChem CID130283528
Molecular FormulaC46H49NO2
Molecular Weight647.90 g/mol
Exact Mass647.38
IUPAC Name4-[4-[6-[2-(1,3,3,5,5-pentamethylcyclohexyl)phenyl]-2-phenylbenzo[h]chromen-2-yl]phenyl]morpholine
SMILESCC1(C)CC(C)(C)CC(C)(c2ccccc2-c2cc3c(c4ccccc24)OC(c2ccccc2)(c2ccc(N4CCOCC4)cc2)C=C3)C1
InChIInChI=1S/C46H49NO2/c1-43(2)30-44(3,4)32-45(5,31-43)41-18-12-11-16-38(41)40-29-33-23-24-46(34-13-7-6-8-14-34,49-42(33)39-17-10-9-15-37(39)40)35-19-21-36(22-20-35)47-25-27-48-28-26-47/h6-24,29H,25-28,30-32H2,1-5H3
InChIKeyNHCLYYVTCYWAQC-UHFFFAOYSA-N
XLogP11.19
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.90
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[2-(1,3,3,5,5-pentamethylcyclohexyl)phenyl]-2-phenylbenzo[h]chromen-2-yl]phenyl]morpholine?
The IUPAC name of 4-[4-[6-[2-(1,3,3,5,5-pentamethylcyclohexyl)phenyl]-2-phenylbenzo[h]chromen-2-yl]phenyl]morpholine (CID 130283528) is 4-[4-[6-[2-(1,3,3,5,5-pentamethylcyclohexyl)phenyl]-2-phenylbenzo[h]chromen-2-yl]phenyl]morpholine.
What is the SMILES notation for 4-[4-[6-[2-(1,3,3,5,5-pentamethylcyclohexyl)phenyl]-2-phenylbenzo[h]chromen-2-yl]phenyl]morpholine?
The canonical SMILES for 4-[4-[6-[2-(1,3,3,5,5-pentamethylcyclohexyl)phenyl]-2-phenylbenzo[h]chromen-2-yl]phenyl]morpholine is CC1(C)CC(C)(C)CC(C)(c2ccccc2-c2cc3c(c4ccccc24)OC(c2ccccc2)(c2ccc(N4CCOCC4)cc2)C=C3)C1.
What is the InChIKey of 4-[4-[6-[2-(1,3,3,5,5-pentamethylcyclohexyl)phenyl]-2-phenylbenzo[h]chromen-2-yl]phenyl]morpholine?
The InChIKey is NHCLYYVTCYWAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49NO2/c1-43(2)30-44(3,4)32-45(5,31-43)41-18-12-11-16-38(41)40-29-33-23-24-46(34-13-7-6-8-14-34,49-42(33)39-17-10-9-15-37(39)40)35-19-21-36(22-20-35)47-25-27-48-28-26-47/h6-24,29H,25-28,30-32H2,1-5H3.
What are the key properties of 4-[4-[6-[2-(1,3,3,5,5-pentamethylcyclohexyl)phenyl]-2-phenylbenzo[h]chromen-2-yl]phenyl]morpholine?
4-[4-[6-[2-(1,3,3,5,5-pentamethylcyclohexyl)phenyl]-2-phenylbenzo[h]chromen-2-yl]phenyl]morpholine has a molecular weight of 647.90 g/mol, XLogP of 11.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[2-(1,3,3,5,5-pentamethylcyclohexyl)phenyl]-2-phenylbenzo[h]chromen-2-yl]phenyl]morpholine is sourced from PubChem (CID 130283528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).