2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine

C51H29N3O — CID 163531791

IUPAC2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3cc4ccccc4c4ccccc34)nc(-c3c4ccccc4cc4oc5c(ccc6c7ccccc7c7ccccc7c65)c34)n2)cc1
InChIInChI=1S/C51H29N3O/c1-2-14-30(15-3-1)49-52-50(43-28-31-16-4-6-18-33(31)35-20-8-11-24-39(35)43)54-51(53-49)47-34-19-7-5-17-32(34)29-44-46(47)42-27-26-41-38-23-10-9-21-36(38)37-22-12-13-25-40(37)45(41)48(42)55-44/h1-29H
InChIKeyDTPMXODWTJKJAO-UHFFFAOYSA-N
MW699.81 g/mol
LogP13.69
Rot. Bonds3

About 2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine

2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine (PubChem CID 163531791) has the molecular formula C51H29N3O and a molecular weight of 699.81 g/mol. Its IUPAC name is 2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
PubChem CID163531791
Molecular FormulaC51H29N3O
Molecular Weight699.81 g/mol
Exact Mass699.23
IUPAC Name2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3cc4ccccc4c4ccccc34)nc(-c3c4ccccc4cc4oc5c(ccc6c7ccccc7c7ccccc7c65)c34)n2)cc1
InChIInChI=1S/C51H29N3O/c1-2-14-30(15-3-1)49-52-50(43-28-31-16-4-6-18-33(31)35-20-8-11-24-39(35)43)54-51(53-49)47-34-19-7-5-17-32(34)29-44-46(47)42-27-26-41-38-23-10-9-21-36(38)37-22-12-13-25-40(37)45(41)48(42)55-44/h1-29H
InChIKeyDTPMXODWTJKJAO-UHFFFAOYSA-N
XLogP13.69
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.81
LogP ≤ 513.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine with MolForge

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Related Compounds

2-phenanthren-9-yl-4-phenyl-6-(11-phenylnaphtho[2,3-b][1]benzofuran-3-yl)-1,3,5-triazine
CID 177130877
2-(4-naphthalen-2-ylphenyl)-4-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-21-yl)-6-phenyl-1,3,5-triazine;2-(4-naphthalen-2-ylphenyl)-4-(12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-21-yl)-6-phenyl-1,3,5-triazine;2-(4-naphthalen-2-ylphenyl)-4-(12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-3-yl)-6-phenyl-1,3,5-triazine
CID 163645504
2-phenanthren-9-yl-4-phenyl-6-(7-phenylnaphtho[1,2-b][1]benzofuran-5-yl)-1,3,5-triazine
CID 176818333
2-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 164721400
2-(6-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 170213128
2-phenanthren-9-yl-4-(4-phenylphenyl)-6-[6-[3-(4-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 164808417
2-phenyl-4,6-bis(9-phenylnaphtho[1,2-b][1]benzofuran-6-yl)-1,3,5-triazine
CID 176775616
2-chloro-4-naphtho[3,2-b][1]benzofuran-11-yl-6-phenyl-1,3,5-triazine
CID 171730912
2-(11-phenylnaphtho[2,3-b][1]benzofuran-3-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 177130823
4-naphtho[2,1-b][1]benzothiol-10-yl-2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-6-phenylpyrimidine
CID 163997559
2-phenanthren-9-yl-4-phenyl-6-(7-phenyldibenzofuran-2-yl)-1,3,5-triazine
CID 176617071
2-naphthalen-2-yl-4-(11-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran-3-yl)-6-phenyl-1,3,5-triazine
CID 177130712

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine (CID 163531791) is 2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3cc4ccccc4c4ccccc34)nc(-c3c4ccccc4cc4oc5c(ccc6c7ccccc7c7ccccc7c65)c34)n2)cc1.
What is the InChIKey of 2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine?
The InChIKey is DTPMXODWTJKJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H29N3O/c1-2-14-30(15-3-1)49-52-50(43-28-31-16-4-6-18-33(31)35-20-8-11-24-39(35)43)54-51(53-49)47-34-19-7-5-17-32(34)29-44-46(47)42-27-26-41-38-23-10-9-21-36(38)37-22-12-13-25-40(37)45(41)48(42)55-44/h1-29H.
What are the key properties of 2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine?
2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine has a molecular weight of 699.81 g/mol, XLogP of 13.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 163531791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).