3-[2,6-bis(4-tert-butylcyclohexen-1-yl)phenyl]imidazo[1,2-f]phenanthridine;3-[2,6-bis(4-tert-butylcyclohexyl)phenyl]imidazo[1,2-f]phenanthridine

C82H96N4 — CID 159636622

IUPAC3-[2,6-bis(4-tert-butylcyclohexen-1-yl)phenyl]imidazo[1,2-f]phenanthridine;3-[2,6-bis(4-tert-butylcyclohexyl)phenyl]imidazo[1,2-f]phenanthridine
SMILESCC(C)(C)C1CC=C(c2cccc(C3=CCC(C(C)(C)C)CC3)c2-c2cnc3c4ccccc4c4ccccc4n23)CC1.CC(C)(C)C1CCC(c2cccc(C3CCC(C(C)(C)C)CC3)c2-c2cnc3c4ccccc4c4ccccc4n23)CC1
InChIInChI=1S/C41H50N2.C41H46N2/c2*1-40(2,3)29-22-18-27(19-23-29)31-15-11-16-32(28-20-24-30(25-21-28)41(4,5)6)38(31)37-26-42-39-35-14-8-7-12-33(35)34-13-9-10-17-36(34)43(37)39/h7-17,26-30H,18-25H2,1-6H3;7-18,20,26,29-30H,19,21-25H2,1-6H3
InChIKeyMPVDPXXIKHUQTO-UHFFFAOYSA-N
MW1137.70 g/mol
LogP23.71
Rot. Bonds6

About 3-[2,6-bis(4-tert-butylcyclohexen-1-yl)phenyl]imidazo[1,2-f]phenanthridine;3-[2,6-bis(4-tert-butylcyclohexyl)phenyl]imidazo[1,2-f]phenanthridine

3-[2,6-bis(4-tert-butylcyclohexen-1-yl)phenyl]imidazo[1,2-f]phenanthridine;3-[2,6-bis(4-tert-butylcyclohexyl)phenyl]imidazo[1,2-f]phenanthridine (PubChem CID 159636622) has the molecular formula C82H96N4 and a molecular weight of 1137.70 g/mol. Its IUPAC name is 3-[2,6-bis(4-tert-butylcyclohexen-1-yl)phenyl]imidazo[1,2-f]phenanthridine;3-[2,6-bis(4-tert-butylcyclohexyl)phenyl]imidazo[1,2-f]phenanthridine.

Molecular Properties

Compound Name3-[2,6-bis(4-tert-butylcyclohexen-1-yl)phenyl]imidazo[1,2-f]phenanthridine;3-[2,6-bis(4-tert-butylcyclohexyl)phenyl]imidazo[1,2-f]phenanthridine
PubChem CID159636622
Molecular FormulaC82H96N4
Molecular Weight1137.70 g/mol
Exact Mass1136.76
IUPAC Name3-[2,6-bis(4-tert-butylcyclohexen-1-yl)phenyl]imidazo[1,2-f]phenanthridine;3-[2,6-bis(4-tert-butylcyclohexyl)phenyl]imidazo[1,2-f]phenanthridine
SMILESCC(C)(C)C1CC=C(c2cccc(C3=CCC(C(C)(C)C)CC3)c2-c2cnc3c4ccccc4c4ccccc4n23)CC1.CC(C)(C)C1CCC(c2cccc(C3CCC(C(C)(C)C)CC3)c2-c2cnc3c4ccccc4c4ccccc4n23)CC1
InChIInChI=1S/C41H50N2.C41H46N2/c2*1-40(2,3)29-22-18-27(19-23-29)31-15-11-16-32(28-20-24-30(25-21-28)41(4,5)6)38(31)37-26-42-39-35-14-8-7-12-33(35)34-13-9-10-17-36(34)43(37)39/h7-17,26-30H,18-25H2,1-6H3;7-18,20,26,29-30H,19,21-25H2,1-6H3
InChIKeyMPVDPXXIKHUQTO-UHFFFAOYSA-N
XLogP23.71
TPSA34.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001137.70
LogP ≤ 523.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis(4-tert-butylcyclohexen-1-yl)phenyl]imidazo[1,2-f]phenanthridine;3-[2,6-bis(4-tert-butylcyclohexyl)phenyl]imidazo[1,2-f]phenanthridine?
The IUPAC name of 3-[2,6-bis(4-tert-butylcyclohexen-1-yl)phenyl]imidazo[1,2-f]phenanthridine;3-[2,6-bis(4-tert-butylcyclohexyl)phenyl]imidazo[1,2-f]phenanthridine (CID 159636622) is 3-[2,6-bis(4-tert-butylcyclohexen-1-yl)phenyl]imidazo[1,2-f]phenanthridine;3-[2,6-bis(4-tert-butylcyclohexyl)phenyl]imidazo[1,2-f]phenanthridine.
What is the SMILES notation for 3-[2,6-bis(4-tert-butylcyclohexen-1-yl)phenyl]imidazo[1,2-f]phenanthridine;3-[2,6-bis(4-tert-butylcyclohexyl)phenyl]imidazo[1,2-f]phenanthridine?
The canonical SMILES for 3-[2,6-bis(4-tert-butylcyclohexen-1-yl)phenyl]imidazo[1,2-f]phenanthridine;3-[2,6-bis(4-tert-butylcyclohexyl)phenyl]imidazo[1,2-f]phenanthridine is CC(C)(C)C1CC=C(c2cccc(C3=CCC(C(C)(C)C)CC3)c2-c2cnc3c4ccccc4c4ccccc4n23)CC1.CC(C)(C)C1CCC(c2cccc(C3CCC(C(C)(C)C)CC3)c2-c2cnc3c4ccccc4c4ccccc4n23)CC1.
What is the InChIKey of 3-[2,6-bis(4-tert-butylcyclohexen-1-yl)phenyl]imidazo[1,2-f]phenanthridine;3-[2,6-bis(4-tert-butylcyclohexyl)phenyl]imidazo[1,2-f]phenanthridine?
The InChIKey is MPVDPXXIKHUQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N2.C41H46N2/c2*1-40(2,3)29-22-18-27(19-23-29)31-15-11-16-32(28-20-24-30(25-21-28)41(4,5)6)38(31)37-26-42-39-35-14-8-7-12-33(35)34-13-9-10-17-36(34)43(37)39/h7-17,26-30H,18-25H2,1-6H3;7-18,20,26,29-30H,19,21-25H2,1-6H3.
What are the key properties of 3-[2,6-bis(4-tert-butylcyclohexen-1-yl)phenyl]imidazo[1,2-f]phenanthridine;3-[2,6-bis(4-tert-butylcyclohexyl)phenyl]imidazo[1,2-f]phenanthridine?
3-[2,6-bis(4-tert-butylcyclohexen-1-yl)phenyl]imidazo[1,2-f]phenanthridine;3-[2,6-bis(4-tert-butylcyclohexyl)phenyl]imidazo[1,2-f]phenanthridine has a molecular weight of 1137.70 g/mol, XLogP of 23.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-bis(4-tert-butylcyclohexen-1-yl)phenyl]imidazo[1,2-f]phenanthridine;3-[2,6-bis(4-tert-butylcyclohexyl)phenyl]imidazo[1,2-f]phenanthridine is sourced from PubChem (CID 159636622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).