8-(3,6-diphenylnaphthalen-1-yl)-22-[7-[4-(hexylamino)oxyphenyl]-12-[4-(octylamino)oxyphenyl]benzo[k]fluoranthen-3-yl]-3-N,15-N-dioctylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-3,15-diamine

C110H110N4O2 — CID 163495127

IUPAC8-(3,6-diphenylnaphthalen-1-yl)-22-[7-[4-(hexylamino)oxyphenyl]-12-[4-(octylamino)oxyphenyl]benzo[k]fluoranthen-3-yl]-3-N,15-N-dioctylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-3,15-diamine
SMILESCCCCCCCCNOc1ccc(-c2c3c(c(-c4ccc(ONCCCCCC)cc4)c4ccccc24)-c2cccc4c(-c5ccc6c7c(NCCCCCCCC)c8c9ccc(-c%10cc(-c%11ccccc%11)cc%11cc(-c%12ccccc%12)ccc%10%11)c%10cccc(c8c(NCCCCCCCC)c7c7cccc5c76)c%109)ccc-3c24)cc1
InChIInChI=1S/C110H110N4O2/c1-5-9-13-17-20-31-66-111-109-105-92-48-36-45-87-84(83-60-63-94-100-86(83)44-35-47-91(100)103-98(75-50-55-80(56-51-75)115-113-68-33-16-12-8-4)89-42-29-30-43-90(89)99(104(94)103)76-52-57-81(58-53-76)116-114-69-34-22-19-15-11-7-3)61-64-95(101(87)92)107(105)110(112-67-32-21-18-14-10-6-2)108-96-65-62-85(88-46-37-49-93(102(88)96)106(108)109)97-72-78(74-40-27-24-28-41-74)71-79-70-77(54-59-82(79)97)73-38-25-23-26-39-73/h23-30,35-65,70-72,111-114H,5-22,31-34,66-69H2,1-4H3
InChIKeyCQASTOXBDWHUQL-UHFFFAOYSA-N
MW1520.12 g/mol
LogP31.84
Rot. Bonds38

About 8-(3,6-diphenylnaphthalen-1-yl)-22-[7-[4-(hexylamino)oxyphenyl]-12-[4-(octylamino)oxyphenyl]benzo[k]fluoranthen-3-yl]-3-N,15-N-dioctylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-3,15-diamine

8-(3,6-diphenylnaphthalen-1-yl)-22-[7-[4-(hexylamino)oxyphenyl]-12-[4-(octylamino)oxyphenyl]benzo[k]fluoranthen-3-yl]-3-N,15-N-dioctylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-3,15-diamine (PubChem CID 163495127) has the molecular formula C110H110N4O2 and a molecular weight of 1520.12 g/mol. Its IUPAC name is 8-(3,6-diphenylnaphthalen-1-yl)-22-[7-[4-(hexylamino)oxyphenyl]-12-[4-(octylamino)oxyphenyl]benzo[k]fluoranthen-3-yl]-3-N,15-N-dioctylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-3,15-diamine.

Molecular Properties

Compound Name8-(3,6-diphenylnaphthalen-1-yl)-22-[7-[4-(hexylamino)oxyphenyl]-12-[4-(octylamino)oxyphenyl]benzo[k]fluoranthen-3-yl]-3-N,15-N-dioctylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-3,15-diamine
PubChem CID163495127
Molecular FormulaC110H110N4O2
Molecular Weight1520.12 g/mol
Exact Mass1518.86
IUPAC Name8-(3,6-diphenylnaphthalen-1-yl)-22-[7-[4-(hexylamino)oxyphenyl]-12-[4-(octylamino)oxyphenyl]benzo[k]fluoranthen-3-yl]-3-N,15-N-dioctylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-3,15-diamine
SMILESCCCCCCCCNOc1ccc(-c2c3c(c(-c4ccc(ONCCCCCC)cc4)c4ccccc24)-c2cccc4c(-c5ccc6c7c(NCCCCCCCC)c8c9ccc(-c%10cc(-c%11ccccc%11)cc%11cc(-c%12ccccc%12)ccc%10%11)c%10cccc(c8c(NCCCCCCCC)c7c7cccc5c76)c%109)ccc-3c24)cc1
InChIInChI=1S/C110H110N4O2/c1-5-9-13-17-20-31-66-111-109-105-92-48-36-45-87-84(83-60-63-94-100-86(83)44-35-47-91(100)103-98(75-50-55-80(56-51-75)115-113-68-33-16-12-8-4)89-42-29-30-43-90(89)99(104(94)103)76-52-57-81(58-53-76)116-114-69-34-22-19-15-11-7-3)61-64-95(101(87)92)107(105)110(112-67-32-21-18-14-10-6-2)108-96-65-62-85(88-46-37-49-93(102(88)96)106(108)109)97-72-78(74-40-27-24-28-41-74)71-79-70-77(54-59-82(79)97)73-38-25-23-26-39-73/h23-30,35-65,70-72,111-114H,5-22,31-34,66-69H2,1-4H3
InChIKeyCQASTOXBDWHUQL-UHFFFAOYSA-N
XLogP31.84
TPSA66.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001520.12
LogP ≤ 531.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 8-(3,6-diphenylnaphthalen-1-yl)-22-[7-[4-(hexylamino)oxyphenyl]-12-[4-(octylamino)oxyphenyl]benzo[k]fluoranthen-3-yl]-3-N,15-N-dioctylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-3,15-diamine with MolForge

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Related Compounds

8-[7,12-bis(2-methylphenyl)benzo[k]fluoranthen-3-yl]-22-(3,6-diphenylnaphthalen-1-yl)-3,15-dimethylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene
CID 147116359
3-[4-[7,10-bis(4-methoxyphenyl)-8,9-diphenylfluoranthen-3-yl]naphthalen-1-yl]-7,10-bis(4-methoxyphenyl)-8,9-diphenylfluoranthene
CID 163603931
N-(4-phenylphenoxy)butan-1-amine
CID 89300996
12-phenyl-7-(4-phenylphenyl)-4-[12-phenyl-7-(4-phenylphenyl)benzo[k]fluoranthen-4-yl]benzo[k]fluoranthene
CID 58988853
3-(4-naphthalen-2-ylphenyl)-7,12-diphenylbenzo[k]fluoranthene
CID 140717774
7,12-bis(4-ethoxyphenyl)-9-phenylbenzo[k]fluoranthene
CID 157244070
7,8,9,10-tetraphenyl-3-[10-(7,8,9,10-tetraphenylfluoranthen-3-yl)anthracen-9-yl]fluoranthene;7,8,9,10-tetraphenyl-3-[4-(7,8,9,10-tetraphenylfluoranthen-3-yl)naphthalen-1-yl]fluoranthene;7,8,9,10-tetraphenyl-3-[6-(7,8,9,10-tetraphenylfluoranthen-3-yl)naphthalen-2-yl]fluoranthene
CID 161027167
7,12-diphenyl-3-[3-(4-phenylphenyl)phenyl]benzo[k]fluoranthene;ethane
CID 143739700
3-[9,10-diphenyl-7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]-9,10-diphenyl-7,12-bis(4-phenylphenyl)benzo[k]fluoranthene;7-naphthalen-1-yl-12-naphthalen-2-yl-3-(7-naphthalen-1-yl-12-naphthalen-2-ylbenzo[k]fluoranthen-3-yl)benzo[k]fluoranthene;9,10,12-triphenyl-7-(4-phenylphenyl)-4-[9,10,12-triphenyl-7-(4-phenylphenyl)benzo[k]fluoranthen-4-yl]benzo[k]fluoranthene
CID 162198422
methyl 2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-5-naphthalen-2-ylbenzoate
CID 142347605
3-[6-[4-(fluoromethyl)phenyl]naphthalen-2-yl]-7,12-diphenylbenzo[k]fluoranthene
CID 118579663
9-fluoranthen-2-yl-3,7,12-triphenylbenzo[k]fluoranthene
CID 59326181

Frequently Asked Questions

What is the IUPAC name of 8-(3,6-diphenylnaphthalen-1-yl)-22-[7-[4-(hexylamino)oxyphenyl]-12-[4-(octylamino)oxyphenyl]benzo[k]fluoranthen-3-yl]-3-N,15-N-dioctylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-3,15-diamine?
The IUPAC name of 8-(3,6-diphenylnaphthalen-1-yl)-22-[7-[4-(hexylamino)oxyphenyl]-12-[4-(octylamino)oxyphenyl]benzo[k]fluoranthen-3-yl]-3-N,15-N-dioctylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-3,15-diamine (CID 163495127) is 8-(3,6-diphenylnaphthalen-1-yl)-22-[7-[4-(hexylamino)oxyphenyl]-12-[4-(octylamino)oxyphenyl]benzo[k]fluoranthen-3-yl]-3-N,15-N-dioctylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-3,15-diamine.
What is the SMILES notation for 8-(3,6-diphenylnaphthalen-1-yl)-22-[7-[4-(hexylamino)oxyphenyl]-12-[4-(octylamino)oxyphenyl]benzo[k]fluoranthen-3-yl]-3-N,15-N-dioctylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-3,15-diamine?
The canonical SMILES for 8-(3,6-diphenylnaphthalen-1-yl)-22-[7-[4-(hexylamino)oxyphenyl]-12-[4-(octylamino)oxyphenyl]benzo[k]fluoranthen-3-yl]-3-N,15-N-dioctylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-3,15-diamine is CCCCCCCCNOc1ccc(-c2c3c(c(-c4ccc(ONCCCCCC)cc4)c4ccccc24)-c2cccc4c(-c5ccc6c7c(NCCCCCCCC)c8c9ccc(-c%10cc(-c%11ccccc%11)cc%11cc(-c%12ccccc%12)ccc%10%11)c%10cccc(c8c(NCCCCCCCC)c7c7cccc5c76)c%109)ccc-3c24)cc1.
What is the InChIKey of 8-(3,6-diphenylnaphthalen-1-yl)-22-[7-[4-(hexylamino)oxyphenyl]-12-[4-(octylamino)oxyphenyl]benzo[k]fluoranthen-3-yl]-3-N,15-N-dioctylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-3,15-diamine?
The InChIKey is CQASTOXBDWHUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H110N4O2/c1-5-9-13-17-20-31-66-111-109-105-92-48-36-45-87-84(83-60-63-94-100-86(83)44-35-47-91(100)103-98(75-50-55-80(56-51-75)115-113-68-33-16-12-8-4)89-42-29-30-43-90(89)99(104(94)103)76-52-57-81(58-53-76)116-114-69-34-22-19-15-11-7-3)61-64-95(101(87)92)107(105)110(112-67-32-21-18-14-10-6-2)108-96-65-62-85(88-46-37-49-93(102(88)96)106(108)109)97-72-78(74-40-27-24-28-41-74)71-79-70-77(54-59-82(79)97)73-38-25-23-26-39-73/h23-30,35-65,70-72,111-114H,5-22,31-34,66-69H2,1-4H3.
What are the key properties of 8-(3,6-diphenylnaphthalen-1-yl)-22-[7-[4-(hexylamino)oxyphenyl]-12-[4-(octylamino)oxyphenyl]benzo[k]fluoranthen-3-yl]-3-N,15-N-dioctylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-3,15-diamine?
8-(3,6-diphenylnaphthalen-1-yl)-22-[7-[4-(hexylamino)oxyphenyl]-12-[4-(octylamino)oxyphenyl]benzo[k]fluoranthen-3-yl]-3-N,15-N-dioctylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-3,15-diamine has a molecular weight of 1520.12 g/mol, XLogP of 31.84, 38 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,6-diphenylnaphthalen-1-yl)-22-[7-[4-(hexylamino)oxyphenyl]-12-[4-(octylamino)oxyphenyl]benzo[k]fluoranthen-3-yl]-3-N,15-N-dioctylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-3,15-diamine is sourced from PubChem (CID 163495127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).