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

C46H29NO — CID 167121639

IUPACN-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
SMILESc1ccc(-c2cccc(N(c3ccc4c5ccccc5c5c(ccc6oc7ccccc7c65)c4c3)c3cccc4ccccc34)c2)cc1
InChIInChI=1S/C46H29NO/c1-2-12-30(13-3-1)32-16-10-17-33(28-32)47(42-22-11-15-31-14-4-5-18-35(31)42)34-24-25-37-36-19-6-7-20-38(36)45-39(41(37)29-34)26-27-44-46(45)40-21-8-9-23-43(40)48-44/h1-29H
InChIKeyNKPFYSGCAZWAST-UHFFFAOYSA-N
MW611.74 g/mol
LogP13.34
Rot. Bonds4

About 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

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 (PubChem CID 167121639) has the molecular formula C46H29NO and a molecular weight of 611.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID167121639
Molecular FormulaC46H29NO
Molecular Weight611.74 g/mol
Exact Mass611.22
IUPAC NameN-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
SMILESc1ccc(-c2cccc(N(c3ccc4c5ccccc5c5c(ccc6oc7ccccc7c65)c4c3)c3cccc4ccccc34)c2)cc1
InChIInChI=1S/C46H29NO/c1-2-12-30(13-3-1)32-16-10-17-33(28-32)47(42-22-11-15-31-14-4-5-18-35(31)42)34-24-25-37-36-19-6-7-20-38(36)45-39(41(37)29-34)26-27-44-46(45)40-21-8-9-23-43(40)48-44/h1-29H
InChIKeyNKPFYSGCAZWAST-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'}

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Related Compounds

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
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
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
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-[3-(8-phenyldibenzofuran-2-yl)phenyl]naphthalen-1-amine
CID 121296588
N-[3-[3-(N-dibenzofuran-1-yl-3-phenylanilino)phenyl]phenyl]-N-(3-phenylphenyl)dibenzofuran-1-amine
CID 167086811
N-[4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-1-amine
CID 174321862
N-(3,5-diphenylphenyl)-N-naphthalen-2-yl-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-6-amine
CID 167121367
N-phenyl-N-[3-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzofuran-2-amine
CID 170030263
N-[4-[8-[4-(N-naphthalen-1-ylanilino)phenyl]dibenzofuran-2-yl]phenyl]-N-phenylnaphthalen-1-amine
CID 130438409
N-[4-[3-[4-(N-dibenzofuran-2-ylanilino)phenyl]-5-phenylphenyl]phenyl]-N-phenyldibenzofuran-2-amine;N,N-diphenyl-4-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline;N-[4-[4-[N-naphthalen-1-yl-4-[4-(N-naphthalen-1-ylanilino)phenyl]anilino]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 165024004
N-(9,10-diphenylphenanthren-2-yl)-N-naphthalen-1-yldibenzofuran-2-amine
CID 169064041

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cccc(N(c3ccc4c5ccccc5c5c(ccc6oc7ccccc7c65)c4c3)c3cccc4ccccc34)c2)cc1.
What is the InChIKey of 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?
The InChIKey is NKPFYSGCAZWAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29NO/c1-2-12-30(13-3-1)32-16-10-17-33(28-32)47(42-22-11-15-31-14-4-5-18-35(31)42)34-24-25-37-36-19-6-7-20-38(36)45-39(41(37)29-34)26-27-44-46(45)40-21-8-9-23-43(40)48-44/h1-29H.
What are the key properties of 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?
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 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-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 is sourced from PubChem (CID 167121639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).