11-triphenylen-2-yl-8,15-diazaoctacyclo[13.12.3.02,7.08,28.09,14.016,21.022,30.025,29]triaconta-1(28),2,4,6,9(14),10,12,16,18,20,22(30),23,25(29),26-tetradecaene

C46H26N2 — CID 163653944

IUPAC11-triphenylen-2-yl-8,15-diazaoctacyclo[13.12.3.02,7.08,28.09,14.016,21.022,30.025,29]triaconta-1(28),2,4,6,9(14),10,12,16,18,20,22(30),23,25(29),26-tetradecaene
SMILESc1ccc2c(c1)c1ccccc1c1cc(-c3ccc4c(c3)n3c5ccccc5c5ccc6ccc7c8ccccc8n4c7c6c53)ccc21
InChIInChI=1S/C46H26N2/c1-2-11-32-30(9-1)31-10-3-4-12-33(31)39-25-28(19-21-34(32)39)29-20-24-42-43(26-29)48-41-16-8-6-14-36(41)38-23-18-27-17-22-37-35-13-5-7-15-40(35)47(42)45(37)44(27)46(38)48/h1-26H
InChIKeyIOOPGWXFHRPRDB-UHFFFAOYSA-N
MW606.73 g/mol
LogP12.52
Rot. Bonds1

About 11-triphenylen-2-yl-8,15-diazaoctacyclo[13.12.3.02,7.08,28.09,14.016,21.022,30.025,29]triaconta-1(28),2,4,6,9(14),10,12,16,18,20,22(30),23,25(29),26-tetradecaene

11-triphenylen-2-yl-8,15-diazaoctacyclo[13.12.3.02,7.08,28.09,14.016,21.022,30.025,29]triaconta-1(28),2,4,6,9(14),10,12,16,18,20,22(30),23,25(29),26-tetradecaene (PubChem CID 163653944) has the molecular formula C46H26N2 and a molecular weight of 606.73 g/mol. Its IUPAC name is 11-triphenylen-2-yl-8,15-diazaoctacyclo[13.12.3.02,7.08,28.09,14.016,21.022,30.025,29]triaconta-1(28),2,4,6,9(14),10,12,16,18,20,22(30),23,25(29),26-tetradecaene.

Molecular Properties

Compound Name11-triphenylen-2-yl-8,15-diazaoctacyclo[13.12.3.02,7.08,28.09,14.016,21.022,30.025,29]triaconta-1(28),2,4,6,9(14),10,12,16,18,20,22(30),23,25(29),26-tetradecaene
PubChem CID163653944
Molecular FormulaC46H26N2
Molecular Weight606.73 g/mol
Exact Mass606.21
IUPAC Name11-triphenylen-2-yl-8,15-diazaoctacyclo[13.12.3.02,7.08,28.09,14.016,21.022,30.025,29]triaconta-1(28),2,4,6,9(14),10,12,16,18,20,22(30),23,25(29),26-tetradecaene
SMILESc1ccc2c(c1)c1ccccc1c1cc(-c3ccc4c(c3)n3c5ccccc5c5ccc6ccc7c8ccccc8n4c7c6c53)ccc21
InChIInChI=1S/C46H26N2/c1-2-11-32-30(9-1)31-10-3-4-12-33(31)39-25-28(19-21-34(32)39)29-20-24-42-43(26-29)48-41-16-8-6-14-36(41)38-23-18-27-17-22-37-35-13-5-7-15-40(35)47(42)45(37)44(27)46(38)48/h1-26H
InChIKeyIOOPGWXFHRPRDB-UHFFFAOYSA-N
XLogP12.52
TPSA8.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.73
LogP ≤ 512.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 11-triphenylen-2-yl-8,15-diazaoctacyclo[13.12.3.02,7.08,28.09,14.016,21.022,30.025,29]triaconta-1(28),2,4,6,9(14),10,12,16,18,20,22(30),23,25(29),26-tetradecaene with MolForge

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Related Compounds

5-(3-triphenylen-2-ylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 122469733
11,23-di(triphenylen-2-yl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3,5,7,9(26),10,12,15,17,19,21(25),22-dodecaene
CID 171595238
10-triphenylen-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 152828281
5-chloro-8,15-diazaoctacyclo[13.12.3.02,7.08,28.09,14.016,21.022,30.025,29]triaconta-1(28),2(7),3,5,9,11,13,16,18,20,22(30),23,25(29),26-tetradecaene
CID 154967711
20-phenyl-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18(23),19,21-dodecaene
CID 146180263
13,28-di(triphenylen-2-yl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene
CID 138507009
4-(3-triphenylen-2-ylphenyl)-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18,20,22-dodecaene
CID 146180248
4-[4-[3-(9-triphenylen-2-ylcarbazol-3-yl)carbazol-9-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 118179695
24-(3-triphenylen-2-ylphenyl)-32-thia-20-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.021,26.027,31]dotriaconta-1(31),2(7),3,5,8(13),9,11,14,16,18,21(26),22,24,27,29-pentadecaene
CID 139574836
21-naphthalen-2-yl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 164757239
4-(10-naphthalen-2-ylanthracen-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 134252656
24-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-20-azaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,21(26),22,24,27,29-pentadecaene
CID 139574673

Frequently Asked Questions

What is the IUPAC name of 11-triphenylen-2-yl-8,15-diazaoctacyclo[13.12.3.02,7.08,28.09,14.016,21.022,30.025,29]triaconta-1(28),2,4,6,9(14),10,12,16,18,20,22(30),23,25(29),26-tetradecaene?
The IUPAC name of 11-triphenylen-2-yl-8,15-diazaoctacyclo[13.12.3.02,7.08,28.09,14.016,21.022,30.025,29]triaconta-1(28),2,4,6,9(14),10,12,16,18,20,22(30),23,25(29),26-tetradecaene (CID 163653944) is 11-triphenylen-2-yl-8,15-diazaoctacyclo[13.12.3.02,7.08,28.09,14.016,21.022,30.025,29]triaconta-1(28),2,4,6,9(14),10,12,16,18,20,22(30),23,25(29),26-tetradecaene.
What is the SMILES notation for 11-triphenylen-2-yl-8,15-diazaoctacyclo[13.12.3.02,7.08,28.09,14.016,21.022,30.025,29]triaconta-1(28),2,4,6,9(14),10,12,16,18,20,22(30),23,25(29),26-tetradecaene?
The canonical SMILES for 11-triphenylen-2-yl-8,15-diazaoctacyclo[13.12.3.02,7.08,28.09,14.016,21.022,30.025,29]triaconta-1(28),2,4,6,9(14),10,12,16,18,20,22(30),23,25(29),26-tetradecaene is c1ccc2c(c1)c1ccccc1c1cc(-c3ccc4c(c3)n3c5ccccc5c5ccc6ccc7c8ccccc8n4c7c6c53)ccc21.
What is the InChIKey of 11-triphenylen-2-yl-8,15-diazaoctacyclo[13.12.3.02,7.08,28.09,14.016,21.022,30.025,29]triaconta-1(28),2,4,6,9(14),10,12,16,18,20,22(30),23,25(29),26-tetradecaene?
The InChIKey is IOOPGWXFHRPRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N2/c1-2-11-32-30(9-1)31-10-3-4-12-33(31)39-25-28(19-21-34(32)39)29-20-24-42-43(26-29)48-41-16-8-6-14-36(41)38-23-18-27-17-22-37-35-13-5-7-15-40(35)47(42)45(37)44(27)46(38)48/h1-26H.
What are the key properties of 11-triphenylen-2-yl-8,15-diazaoctacyclo[13.12.3.02,7.08,28.09,14.016,21.022,30.025,29]triaconta-1(28),2,4,6,9(14),10,12,16,18,20,22(30),23,25(29),26-tetradecaene?
11-triphenylen-2-yl-8,15-diazaoctacyclo[13.12.3.02,7.08,28.09,14.016,21.022,30.025,29]triaconta-1(28),2,4,6,9(14),10,12,16,18,20,22(30),23,25(29),26-tetradecaene has a molecular weight of 606.73 g/mol, XLogP of 12.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-triphenylen-2-yl-8,15-diazaoctacyclo[13.12.3.02,7.08,28.09,14.016,21.022,30.025,29]triaconta-1(28),2,4,6,9(14),10,12,16,18,20,22(30),23,25(29),26-tetradecaene is sourced from PubChem (CID 163653944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).