N-[4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)phenyl]-N-phenylnaphthalen-1-amine

C46H29NO — CID 167121502

IUPACN-[4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)phenyl]-N-phenylnaphthalen-1-amine
SMILESc1ccc(N(c2ccc(-c3ccc4c5ccccc5c5c(ccc6oc7ccccc7c65)c4c3)cc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C46H29NO/c1-2-13-33(14-3-1)47(42-19-10-12-31-11-4-5-15-35(31)42)34-24-21-30(22-25-34)32-23-26-37-36-16-6-7-17-38(36)45-39(41(37)29-32)27-28-44-46(45)40-18-8-9-20-43(40)48-44/h1-29H
InChIKeyUJLQBXAHPLPNIG-UHFFFAOYSA-N
MW611.74 g/mol
LogP13.34
Rot. Bonds4

About N-[4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)phenyl]-N-phenylnaphthalen-1-amine

N-[4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)phenyl]-N-phenylnaphthalen-1-amine (PubChem CID 167121502) has the molecular formula C46H29NO and a molecular weight of 611.74 g/mol. Its IUPAC name is N-[4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)phenyl]-N-phenylnaphthalen-1-amine.

Molecular Properties

Compound NameN-[4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)phenyl]-N-phenylnaphthalen-1-amine
PubChem CID167121502
Molecular FormulaC46H29NO
Molecular Weight611.74 g/mol
Exact Mass611.22
IUPAC NameN-[4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)phenyl]-N-phenylnaphthalen-1-amine
SMILESc1ccc(N(c2ccc(-c3ccc4c5ccccc5c5c(ccc6oc7ccccc7c65)c4c3)cc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C46H29NO/c1-2-13-33(14-3-1)47(42-19-10-12-31-11-4-5-15-35(31)42)34-24-21-30(22-25-34)32-23-26-37-36-16-6-7-17-38(36)45-39(41(37)29-32)27-28-44-46(45)40-18-8-9-20-43(40)48-44/h1-29H
InChIKeyUJLQBXAHPLPNIG-UHFFFAOYSA-N
XLogP13.34
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.74
LogP ≤ 513.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)phenyl]-N-phenylnaphthalen-1-amine with MolForge

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Related Compounds

N-naphthalen-1-yl-N-(3-phenylphenyl)-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-amine
CID 167121639
N-[4-[8-[4-(N-naphthalen-1-ylanilino)phenyl]dibenzofuran-2-yl]phenyl]-N-phenylnaphthalen-1-amine
CID 130438409
2-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)-N-phenyl-N-(3-phenylphenyl)aniline
CID 167121663
4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)-N,N-diphenylaniline
CID 167121476
2-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)-N-phenyl-N-(4-phenylphenyl)aniline
CID 170667914
N-[3-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)phenyl]-N,2-diphenylaniline
CID 167121314
N-phenyl-N-[4-(5-phenylnaphtho[2,1-b][1]benzofuran-2-yl)phenyl]naphthalen-1-amine
CID 176765298
N-(4-chrysen-3-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-1-amine
CID 170137179
N-phenyl-N-[3-(4-phenylphenyl)phenyl]-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-amine
CID 167121635
N-phenyl-N-[3-(8-phenyldibenzofuran-2-yl)phenyl]naphthalen-1-amine
CID 121296588
N-(4-dibenzofuran-2-ylphenyl)-N-naphthalen-1-yldibenzofuran-3-amine
CID 129085231
5-N-(4-dibenzofuran-2-ylphenyl)-1-N,3-N-dinaphthalen-1-yl-1-N,3-N,5-N-tris(4-phenylphenyl)benzene-1,3,5-triamine
CID 118604922

Frequently Asked Questions

What is the IUPAC name of N-[4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)phenyl]-N-phenylnaphthalen-1-amine?
The IUPAC name of N-[4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)phenyl]-N-phenylnaphthalen-1-amine (CID 167121502) is N-[4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)phenyl]-N-phenylnaphthalen-1-amine.
What is the SMILES notation for N-[4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)phenyl]-N-phenylnaphthalen-1-amine?
The canonical SMILES for N-[4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)phenyl]-N-phenylnaphthalen-1-amine is c1ccc(N(c2ccc(-c3ccc4c5ccccc5c5c(ccc6oc7ccccc7c65)c4c3)cc2)c2cccc3ccccc23)cc1.
What is the InChIKey of N-[4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)phenyl]-N-phenylnaphthalen-1-amine?
The InChIKey is UJLQBXAHPLPNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29NO/c1-2-13-33(14-3-1)47(42-19-10-12-31-11-4-5-15-35(31)42)34-24-21-30(22-25-34)32-23-26-37-36-16-6-7-17-38(36)45-39(41(37)29-32)27-28-44-46(45)40-18-8-9-20-43(40)48-44/h1-29H.
What are the key properties of N-[4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)phenyl]-N-phenylnaphthalen-1-amine?
N-[4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)phenyl]-N-phenylnaphthalen-1-amine has a molecular weight of 611.74 g/mol, XLogP of 13.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)phenyl]-N-phenylnaphthalen-1-amine is sourced from PubChem (CID 167121502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).