16-[phenanthren-9-yl-[1-(3-phenylphenyl)ethylideneamino]methylidene]-6-oxa-1-azaoctacyclo[16.13.2.02,14.05,13.07,12.021,32.022,31.024,29]tritriaconta-2(14),3,5(13),7,9,11,18(33),19,22,24,26,28,30-tridecaen-15-imine

C60H41N3O — CID 167044050

IUPAC16-[phenanthren-9-yl-[1-(3-phenylphenyl)ethylideneamino]methylidene]-6-oxa-1-azaoctacyclo[16.13.2.02,14.05,13.07,12.021,32.022,31.024,29]tritriaconta-2(14),3,5(13),7,9,11,18(33),19,22,24,26,28,30-tridecaen-15-imine
SMILES[H]/N=C1\C(=C(/N=C(\C)c2cccc(-c3ccccc3)c2)c2cc3ccccc3c3ccccc23)CC2=CC3C(C=C2)c2cc4ccccc4cc2N3c2ccc3oc4ccccc4c3c21
InChIInChI=1S/C60H41N3O/c1-36(39-19-13-20-40(32-39)38-14-3-2-4-15-38)62-60(50-34-43-18-7-8-21-44(43)45-22-9-10-23-46(45)50)51-30-37-26-27-47-49-33-41-16-5-6-17-42(41)35-54(49)63(53(47)31-37)52-28-29-56-57(58(52)59(51)61)48-24-11-12-25-55(48)64-56/h2-29,31-35,47,53,61H,30H2,1H3/b60-51?,61-59+,62-36+
InChIKeySNTDLUYFTYVZSL-AYRLXVKWSA-N
MW820.01 g/mol
LogP15.50
Rot. Bonds4

About 16-[phenanthren-9-yl-[1-(3-phenylphenyl)ethylideneamino]methylidene]-6-oxa-1-azaoctacyclo[16.13.2.02,14.05,13.07,12.021,32.022,31.024,29]tritriaconta-2(14),3,5(13),7,9,11,18(33),19,22,24,26,28,30-tridecaen-15-imine

16-[phenanthren-9-yl-[1-(3-phenylphenyl)ethylideneamino]methylidene]-6-oxa-1-azaoctacyclo[16.13.2.02,14.05,13.07,12.021,32.022,31.024,29]tritriaconta-2(14),3,5(13),7,9,11,18(33),19,22,24,26,28,30-tridecaen-15-imine (PubChem CID 167044050) has the molecular formula C60H41N3O and a molecular weight of 820.01 g/mol. Its IUPAC name is 16-[phenanthren-9-yl-[1-(3-phenylphenyl)ethylideneamino]methylidene]-6-oxa-1-azaoctacyclo[16.13.2.02,14.05,13.07,12.021,32.022,31.024,29]tritriaconta-2(14),3,5(13),7,9,11,18(33),19,22,24,26,28,30-tridecaen-15-imine.

Molecular Properties

Compound Name16-[phenanthren-9-yl-[1-(3-phenylphenyl)ethylideneamino]methylidene]-6-oxa-1-azaoctacyclo[16.13.2.02,14.05,13.07,12.021,32.022,31.024,29]tritriaconta-2(14),3,5(13),7,9,11,18(33),19,22,24,26,28,30-tridecaen-15-imine
PubChem CID167044050
Molecular FormulaC60H41N3O
Molecular Weight820.01 g/mol
Exact Mass819.32
IUPAC Name16-[phenanthren-9-yl-[1-(3-phenylphenyl)ethylideneamino]methylidene]-6-oxa-1-azaoctacyclo[16.13.2.02,14.05,13.07,12.021,32.022,31.024,29]tritriaconta-2(14),3,5(13),7,9,11,18(33),19,22,24,26,28,30-tridecaen-15-imine
SMILES[H]/N=C1\C(=C(/N=C(\C)c2cccc(-c3ccccc3)c2)c2cc3ccccc3c3ccccc23)CC2=CC3C(C=C2)c2cc4ccccc4cc2N3c2ccc3oc4ccccc4c3c21
InChIInChI=1S/C60H41N3O/c1-36(39-19-13-20-40(32-39)38-14-3-2-4-15-38)62-60(50-34-43-18-7-8-21-44(43)45-22-9-10-23-46(45)50)51-30-37-26-27-47-49-33-41-16-5-6-17-42(41)35-54(49)63(53(47)31-37)52-28-29-56-57(58(52)59(51)61)48-24-11-12-25-55(48)64-56/h2-29,31-35,47,53,61H,30H2,1H3/b60-51?,61-59+,62-36+
InChIKeySNTDLUYFTYVZSL-AYRLXVKWSA-N
XLogP15.50
TPSA52.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.01
LogP ≤ 515.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16-[phenanthren-9-yl-[1-(3-phenylphenyl)ethylideneamino]methylidene]-6-oxa-1-azaoctacyclo[16.13.2.02,14.05,13.07,12.021,32.022,31.024,29]tritriaconta-2(14),3,5(13),7,9,11,18(33),19,22,24,26,28,30-tridecaen-15-imine with MolForge

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Related Compounds

(2E)-2-[[1-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]ethylideneamino]-phenylmethylidene]-1-benzofuran-3-imine
CID 118229712
12-[1-[4-dibenzofuran-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 164714931
5-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-4a,11b-dihydrobenzo[b]carbazole
CID 166918804
5-[1-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole
CID 164714916
5-[1-[4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]benzo[b]carbazole
CID 164714728
N-[amino-(3-phenylphenyl)methylidene]-3-phenyldibenzofuran-1-carboximidamide
CID 174023175
5-[1-[4-(9-phenylcarbazol-2-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]benzo[b]carbazole
CID 164714619
12-[1-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 164714880
2-[3-(4a,11b-dihydrobenzo[b]carbazol-5-yl)carbazol-9-yl]-[1]benzofuro[2,3-g][1,3]benzoxazole
CID 167453257
12-[7-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 164714914
N-[(12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-ylamino)-[3-[3-[4-[N-[(12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-ylamino)-phenylmethylidene]carbamimidoyl]phenyl]phenyl]phenyl]methylidene]naphthalene-2-carboximidamide
CID 129229532
2,4-dinaphthalen-2-yl-6-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-1,3,5-triazine;2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 159361487

Frequently Asked Questions

What is the IUPAC name of 16-[phenanthren-9-yl-[1-(3-phenylphenyl)ethylideneamino]methylidene]-6-oxa-1-azaoctacyclo[16.13.2.02,14.05,13.07,12.021,32.022,31.024,29]tritriaconta-2(14),3,5(13),7,9,11,18(33),19,22,24,26,28,30-tridecaen-15-imine?
The IUPAC name of 16-[phenanthren-9-yl-[1-(3-phenylphenyl)ethylideneamino]methylidene]-6-oxa-1-azaoctacyclo[16.13.2.02,14.05,13.07,12.021,32.022,31.024,29]tritriaconta-2(14),3,5(13),7,9,11,18(33),19,22,24,26,28,30-tridecaen-15-imine (CID 167044050) is 16-[phenanthren-9-yl-[1-(3-phenylphenyl)ethylideneamino]methylidene]-6-oxa-1-azaoctacyclo[16.13.2.02,14.05,13.07,12.021,32.022,31.024,29]tritriaconta-2(14),3,5(13),7,9,11,18(33),19,22,24,26,28,30-tridecaen-15-imine.
What is the SMILES notation for 16-[phenanthren-9-yl-[1-(3-phenylphenyl)ethylideneamino]methylidene]-6-oxa-1-azaoctacyclo[16.13.2.02,14.05,13.07,12.021,32.022,31.024,29]tritriaconta-2(14),3,5(13),7,9,11,18(33),19,22,24,26,28,30-tridecaen-15-imine?
The canonical SMILES for 16-[phenanthren-9-yl-[1-(3-phenylphenyl)ethylideneamino]methylidene]-6-oxa-1-azaoctacyclo[16.13.2.02,14.05,13.07,12.021,32.022,31.024,29]tritriaconta-2(14),3,5(13),7,9,11,18(33),19,22,24,26,28,30-tridecaen-15-imine is [H]/N=C1\C(=C(/N=C(\C)c2cccc(-c3ccccc3)c2)c2cc3ccccc3c3ccccc23)CC2=CC3C(C=C2)c2cc4ccccc4cc2N3c2ccc3oc4ccccc4c3c21.
What is the InChIKey of 16-[phenanthren-9-yl-[1-(3-phenylphenyl)ethylideneamino]methylidene]-6-oxa-1-azaoctacyclo[16.13.2.02,14.05,13.07,12.021,32.022,31.024,29]tritriaconta-2(14),3,5(13),7,9,11,18(33),19,22,24,26,28,30-tridecaen-15-imine?
The InChIKey is SNTDLUYFTYVZSL-AYRLXVKWSA-N. The full InChI is InChI=1S/C60H41N3O/c1-36(39-19-13-20-40(32-39)38-14-3-2-4-15-38)62-60(50-34-43-18-7-8-21-44(43)45-22-9-10-23-46(45)50)51-30-37-26-27-47-49-33-41-16-5-6-17-42(41)35-54(49)63(53(47)31-37)52-28-29-56-57(58(52)59(51)61)48-24-11-12-25-55(48)64-56/h2-29,31-35,47,53,61H,30H2,1H3/b60-51?,61-59+,62-36+.
What are the key properties of 16-[phenanthren-9-yl-[1-(3-phenylphenyl)ethylideneamino]methylidene]-6-oxa-1-azaoctacyclo[16.13.2.02,14.05,13.07,12.021,32.022,31.024,29]tritriaconta-2(14),3,5(13),7,9,11,18(33),19,22,24,26,28,30-tridecaen-15-imine?
16-[phenanthren-9-yl-[1-(3-phenylphenyl)ethylideneamino]methylidene]-6-oxa-1-azaoctacyclo[16.13.2.02,14.05,13.07,12.021,32.022,31.024,29]tritriaconta-2(14),3,5(13),7,9,11,18(33),19,22,24,26,28,30-tridecaen-15-imine has a molecular weight of 820.01 g/mol, XLogP of 15.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[phenanthren-9-yl-[1-(3-phenylphenyl)ethylideneamino]methylidene]-6-oxa-1-azaoctacyclo[16.13.2.02,14.05,13.07,12.021,32.022,31.024,29]tritriaconta-2(14),3,5(13),7,9,11,18(33),19,22,24,26,28,30-tridecaen-15-imine is sourced from PubChem (CID 167044050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).