N,N-dibutyl-4-[5-[4-(dibutylamino)phenyl]-1,4,8,11-tetramethylnaphtho[1,2-b]phenanthren-12-yl]aniline

C54H64N2 — CID 102510045

IUPACN,N-dibutyl-4-[5-[4-(dibutylamino)phenyl]-1,4,8,11-tetramethylnaphtho[1,2-b]phenanthren-12-yl]aniline
SMILESCCCCN(CCCC)c1ccc(-c2cc3cc4c(cc(-c5ccc(N(CCCC)CCCC)cc5)c5c(C)ccc(C)c54)cc3c3c(C)ccc(C)c23)cc1
InChIInChI=1S/C54H64N2/c1-9-13-29-55(30-14-10-2)45-25-21-41(22-26-45)47-33-43-35-50-44(36-49(43)53-39(7)19-17-37(5)51(47)53)34-48(52-38(6)18-20-40(8)54(50)52)42-23-27-46(28-24-42)56(31-15-11-3)32-16-12-4/h17-28,33-36H,9-16,29-32H2,1-8H3
InChIKeyIYBHUWABUMHRTM-UHFFFAOYSA-N
MW741.12 g/mol
LogP15.68
Rot. Bonds16

About N,N-dibutyl-4-[5-[4-(dibutylamino)phenyl]-1,4,8,11-tetramethylnaphtho[1,2-b]phenanthren-12-yl]aniline

N,N-dibutyl-4-[5-[4-(dibutylamino)phenyl]-1,4,8,11-tetramethylnaphtho[1,2-b]phenanthren-12-yl]aniline (PubChem CID 102510045) has the molecular formula C54H64N2 and a molecular weight of 741.12 g/mol. Its IUPAC name is N,N-dibutyl-4-[5-[4-(dibutylamino)phenyl]-1,4,8,11-tetramethylnaphtho[1,2-b]phenanthren-12-yl]aniline.

Molecular Properties

Compound NameN,N-dibutyl-4-[5-[4-(dibutylamino)phenyl]-1,4,8,11-tetramethylnaphtho[1,2-b]phenanthren-12-yl]aniline
PubChem CID102510045
Molecular FormulaC54H64N2
Molecular Weight741.12 g/mol
Exact Mass740.51
IUPAC NameN,N-dibutyl-4-[5-[4-(dibutylamino)phenyl]-1,4,8,11-tetramethylnaphtho[1,2-b]phenanthren-12-yl]aniline
SMILESCCCCN(CCCC)c1ccc(-c2cc3cc4c(cc(-c5ccc(N(CCCC)CCCC)cc5)c5c(C)ccc(C)c54)cc3c3c(C)ccc(C)c23)cc1
InChIInChI=1S/C54H64N2/c1-9-13-29-55(30-14-10-2)45-25-21-41(22-26-45)47-33-43-35-50-44(36-49(43)53-39(7)19-17-37(5)51(47)53)34-48(52-38(6)18-20-40(8)54(50)52)42-23-27-46(28-24-42)56(31-15-11-3)32-16-12-4/h17-28,33-36H,9-16,29-32H2,1-8H3
InChIKeyIYBHUWABUMHRTM-UHFFFAOYSA-N
XLogP15.68
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.12
LogP ≤ 515.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N,N-dibutyl-4-[21-[4-(dibutylamino)phenyl]-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-10-yl]aniline
CID 102323271
4-[4-(dibutylamino)phenyl]aniline
CID 174369648
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[4-[4-(dibutylamino)phenyl]phenyl]boronic acid
CID 70971873
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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-[5-[4-(dibutylamino)phenyl]-1,4,8,11-tetramethylnaphtho[1,2-b]phenanthren-12-yl]aniline?
The IUPAC name of N,N-dibutyl-4-[5-[4-(dibutylamino)phenyl]-1,4,8,11-tetramethylnaphtho[1,2-b]phenanthren-12-yl]aniline (CID 102510045) is N,N-dibutyl-4-[5-[4-(dibutylamino)phenyl]-1,4,8,11-tetramethylnaphtho[1,2-b]phenanthren-12-yl]aniline.
What is the SMILES notation for N,N-dibutyl-4-[5-[4-(dibutylamino)phenyl]-1,4,8,11-tetramethylnaphtho[1,2-b]phenanthren-12-yl]aniline?
The canonical SMILES for N,N-dibutyl-4-[5-[4-(dibutylamino)phenyl]-1,4,8,11-tetramethylnaphtho[1,2-b]phenanthren-12-yl]aniline is CCCCN(CCCC)c1ccc(-c2cc3cc4c(cc(-c5ccc(N(CCCC)CCCC)cc5)c5c(C)ccc(C)c54)cc3c3c(C)ccc(C)c23)cc1.
What is the InChIKey of N,N-dibutyl-4-[5-[4-(dibutylamino)phenyl]-1,4,8,11-tetramethylnaphtho[1,2-b]phenanthren-12-yl]aniline?
The InChIKey is IYBHUWABUMHRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H64N2/c1-9-13-29-55(30-14-10-2)45-25-21-41(22-26-45)47-33-43-35-50-44(36-49(43)53-39(7)19-17-37(5)51(47)53)34-48(52-38(6)18-20-40(8)54(50)52)42-23-27-46(28-24-42)56(31-15-11-3)32-16-12-4/h17-28,33-36H,9-16,29-32H2,1-8H3.
What are the key properties of N,N-dibutyl-4-[5-[4-(dibutylamino)phenyl]-1,4,8,11-tetramethylnaphtho[1,2-b]phenanthren-12-yl]aniline?
N,N-dibutyl-4-[5-[4-(dibutylamino)phenyl]-1,4,8,11-tetramethylnaphtho[1,2-b]phenanthren-12-yl]aniline has a molecular weight of 741.12 g/mol, XLogP of 15.68, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-[5-[4-(dibutylamino)phenyl]-1,4,8,11-tetramethylnaphtho[1,2-b]phenanthren-12-yl]aniline is sourced from PubChem (CID 102510045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).