N-(4-methylphenyl)-N-naphthalen-2-yl-6-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaen-18-yl)pyren-1-amine

C57H35NO — CID 155008988

IUPACN-(4-methylphenyl)-N-naphthalen-2-yl-6-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaen-18-yl)pyren-1-amine
SMILESCc1ccc(N(c2ccc3ccccc3c2)c2ccc3ccc4c(-c5ccc6oc7ccc8c9ccccc9c9ccccc9c8c7c6c5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C57H35NO/c1-34-14-22-40(23-15-34)58(41-24-16-35-8-2-3-9-38(35)32-41)51-29-20-37-18-26-47-42(25-17-36-19-27-49(51)55(37)54(36)47)39-21-30-52-50(33-39)57-53(59-52)31-28-48-45-12-5-4-10-43(45)44-11-6-7-13-46(44)56(48)57/h2-33H,1H3
InChIKeyZOZSODZLXNFDOW-UHFFFAOYSA-N
MW749.91 g/mol
LogP16.54
Rot. Bonds4

About N-(4-methylphenyl)-N-naphthalen-2-yl-6-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaen-18-yl)pyren-1-amine

N-(4-methylphenyl)-N-naphthalen-2-yl-6-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaen-18-yl)pyren-1-amine (PubChem CID 155008988) has the molecular formula C57H35NO and a molecular weight of 749.91 g/mol. Its IUPAC name is N-(4-methylphenyl)-N-naphthalen-2-yl-6-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaen-18-yl)pyren-1-amine.

Molecular Properties

Compound NameN-(4-methylphenyl)-N-naphthalen-2-yl-6-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaen-18-yl)pyren-1-amine
PubChem CID155008988
Molecular FormulaC57H35NO
Molecular Weight749.91 g/mol
Exact Mass749.27
IUPAC NameN-(4-methylphenyl)-N-naphthalen-2-yl-6-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaen-18-yl)pyren-1-amine
SMILESCc1ccc(N(c2ccc3ccccc3c2)c2ccc3ccc4c(-c5ccc6oc7ccc8c9ccccc9c9ccccc9c8c7c6c5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C57H35NO/c1-34-14-22-40(23-15-34)58(41-24-16-35-8-2-3-9-38(35)32-41)51-29-20-37-18-26-47-42(25-17-36-19-27-49(51)55(37)54(36)47)39-21-30-52-50(33-39)57-53(59-52)31-28-48-45-12-5-4-10-43(45)44-11-6-7-13-46(44)56(48)57/h2-33H,1H3
InChIKeyZOZSODZLXNFDOW-UHFFFAOYSA-N
XLogP16.54
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.91
LogP ≤ 516.54
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-methylphenyl)-N-naphthalen-2-yl-6-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaen-18-yl)pyren-1-amine with MolForge

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Related Compounds

N-naphthalen-2-yl-6-[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-5-yl)phenyl]-N-phenylpyren-1-amine
CID 155008986
N,N-dinaphthalen-2-yl-6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)pyren-1-amine
CID 155008946
N-naphthalen-2-yl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)naphthalen-1-yl]naphthalen-1-yl]dibenzofuran-3-amine
CID 177116996
N-(4-naphtho[2,1-b][1]benzofuran-4-ylphenyl)-N-(2-phenylphenyl)naphthalen-2-amine
CID 170031061
N-[6-[4-(N-(2,4-diphenylphenyl)-4-phenylanilino)phenyl]pyren-1-yl]-N-phenyldibenzofuran-2-amine
CID 118012585
1-N,6-N-di(dibenzofuran-2-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine
CID 58461990
N-(2-dibenzofuran-2-ylphenyl)-N-(4-phenylphenyl)naphthalen-2-amine
CID 167326443
10-phenyl-N-(6-phenylnaphthalen-2-yl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-4-amine
CID 177130730
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-6-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]naphthalen-2-amine
CID 167121398
N-naphthalen-2-yl-N-(7-naphthalen-1-ylnaphthalen-1-yl)dibenzofuran-2-amine
CID 176588089
9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)-N-[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)phenyl]fluoren-2-amine
CID 167121566
N-(4-dibenzofuran-2-ylnaphthalen-1-yl)-N-naphthalen-2-yldibenzofuran-4-amine
CID 129085297

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-N-naphthalen-2-yl-6-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaen-18-yl)pyren-1-amine?
The IUPAC name of N-(4-methylphenyl)-N-naphthalen-2-yl-6-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaen-18-yl)pyren-1-amine (CID 155008988) is N-(4-methylphenyl)-N-naphthalen-2-yl-6-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaen-18-yl)pyren-1-amine.
What is the SMILES notation for N-(4-methylphenyl)-N-naphthalen-2-yl-6-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaen-18-yl)pyren-1-amine?
The canonical SMILES for N-(4-methylphenyl)-N-naphthalen-2-yl-6-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaen-18-yl)pyren-1-amine is Cc1ccc(N(c2ccc3ccccc3c2)c2ccc3ccc4c(-c5ccc6oc7ccc8c9ccccc9c9ccccc9c8c7c6c5)ccc5ccc2c3c54)cc1.
What is the InChIKey of N-(4-methylphenyl)-N-naphthalen-2-yl-6-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaen-18-yl)pyren-1-amine?
The InChIKey is ZOZSODZLXNFDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35NO/c1-34-14-22-40(23-15-34)58(41-24-16-35-8-2-3-9-38(35)32-41)51-29-20-37-18-26-47-42(25-17-36-19-27-49(51)55(37)54(36)47)39-21-30-52-50(33-39)57-53(59-52)31-28-48-45-12-5-4-10-43(45)44-11-6-7-13-46(44)56(48)57/h2-33H,1H3.
What are the key properties of N-(4-methylphenyl)-N-naphthalen-2-yl-6-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaen-18-yl)pyren-1-amine?
N-(4-methylphenyl)-N-naphthalen-2-yl-6-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaen-18-yl)pyren-1-amine has a molecular weight of 749.91 g/mol, XLogP of 16.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-N-naphthalen-2-yl-6-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaen-18-yl)pyren-1-amine is sourced from PubChem (CID 155008988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).