17-(3,5-diphenylphenyl)-17-azaoctacyclo[18.10.1.02,18.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(31),2(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-pentadecaene

C48H29N — CID 134398475

IUPAC17-(3,5-diphenylphenyl)-17-azaoctacyclo[18.10.1.02,18.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(31),2(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-pentadecaene
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-n3c4cc5c6c(cccc6c4c4c6ccccc6c6ccccc6c43)-c3ccccc3-5)c2)cc1
InChIInChI=1S/C48H29N/c1-3-14-30(15-4-1)32-26-33(31-16-5-2-6-17-31)28-34(27-32)49-44-29-43-38-21-8-7-19-36(38)39-24-13-25-42(45(39)43)46(44)47-40-22-11-9-18-35(40)37-20-10-12-23-41(37)48(47)49/h1-29H
InChIKeySKSZIVSLUNBDPX-UHFFFAOYSA-N
MW619.77 g/mol
LogP13.22
Rot. Bonds3

About 17-(3,5-diphenylphenyl)-17-azaoctacyclo[18.10.1.02,18.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(31),2(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-pentadecaene

17-(3,5-diphenylphenyl)-17-azaoctacyclo[18.10.1.02,18.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(31),2(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-pentadecaene (PubChem CID 134398475) has the molecular formula C48H29N and a molecular weight of 619.77 g/mol. Its IUPAC name is 17-(3,5-diphenylphenyl)-17-azaoctacyclo[18.10.1.02,18.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(31),2(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-pentadecaene.

Molecular Properties

Compound Name17-(3,5-diphenylphenyl)-17-azaoctacyclo[18.10.1.02,18.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(31),2(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-pentadecaene
PubChem CID134398475
Molecular FormulaC48H29N
Molecular Weight619.77 g/mol
Exact Mass619.23
IUPAC Name17-(3,5-diphenylphenyl)-17-azaoctacyclo[18.10.1.02,18.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(31),2(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-pentadecaene
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-n3c4cc5c6c(cccc6c4c4c6ccccc6c6ccccc6c43)-c3ccccc3-5)c2)cc1
InChIInChI=1S/C48H29N/c1-3-14-30(15-4-1)32-26-33(31-16-5-2-6-17-31)28-34(27-32)49-44-29-43-38-21-8-7-19-36(38)39-24-13-25-42(45(39)43)46(44)47-40-22-11-9-18-35(40)37-20-10-12-23-41(37)48(47)49/h1-29H
InChIKeySKSZIVSLUNBDPX-UHFFFAOYSA-N
XLogP13.22
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.77
LogP ≤ 513.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 17-(3,5-diphenylphenyl)-17-azaoctacyclo[18.10.1.02,18.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(31),2(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-pentadecaene with MolForge

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Related Compounds

17-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-azaoctacyclo[18.10.1.02,18.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(31),2(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-pentadecaene
CID 134398671
17-(4-fluorophenyl)-17-azaoctacyclo[18.10.1.02,18.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(31),2(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-pentadecaene
CID 134398479
17-dibenzofuran-2-yl-17-azaoctacyclo[18.10.1.02,18.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(31),2(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-pentadecaene
CID 134398485
9-(3-fluoranthen-2-ylphenyl)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaene
CID 129299028
21-(3-fluoranthen-2-ylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 130294987
27-[3-(2-phenylphenyl)phenyl]-27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8,10,12,14,16,18(26),19,21,23-tridecaene
CID 146334640
5-[9-(3-phenylphenyl)carbazol-3-yl]-9-[3-(3-phenylphenyl)phenyl]-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaene
CID 134300976
13-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.06,11.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene
CID 134398600
25-(3,5-diphenylphenyl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene;25-(3,5-diphenylphenyl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;25-[4-(2-phenylphenyl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;25-[4-(2-phenylphenyl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
CID 158209287
15-(3,5-diphenylphenyl)-10-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene
CID 135166017
9-phenyl-5-[9-(3-phenylphenyl)carbazol-3-yl]-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaene
CID 134300978
1,3-bis(3,5-diphenylphenyl)phenanthro[9,10-d]pyrimidine-2,4-dione
CID 122491707

Frequently Asked Questions

What is the IUPAC name of 17-(3,5-diphenylphenyl)-17-azaoctacyclo[18.10.1.02,18.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(31),2(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-pentadecaene?
The IUPAC name of 17-(3,5-diphenylphenyl)-17-azaoctacyclo[18.10.1.02,18.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(31),2(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-pentadecaene (CID 134398475) is 17-(3,5-diphenylphenyl)-17-azaoctacyclo[18.10.1.02,18.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(31),2(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-pentadecaene.
What is the SMILES notation for 17-(3,5-diphenylphenyl)-17-azaoctacyclo[18.10.1.02,18.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(31),2(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-pentadecaene?
The canonical SMILES for 17-(3,5-diphenylphenyl)-17-azaoctacyclo[18.10.1.02,18.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(31),2(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-pentadecaene is c1ccc(-c2cc(-c3ccccc3)cc(-n3c4cc5c6c(cccc6c4c4c6ccccc6c6ccccc6c43)-c3ccccc3-5)c2)cc1.
What is the InChIKey of 17-(3,5-diphenylphenyl)-17-azaoctacyclo[18.10.1.02,18.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(31),2(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-pentadecaene?
The InChIKey is SKSZIVSLUNBDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N/c1-3-14-30(15-4-1)32-26-33(31-16-5-2-6-17-31)28-34(27-32)49-44-29-43-38-21-8-7-19-36(38)39-24-13-25-42(45(39)43)46(44)47-40-22-11-9-18-35(40)37-20-10-12-23-41(37)48(47)49/h1-29H.
What are the key properties of 17-(3,5-diphenylphenyl)-17-azaoctacyclo[18.10.1.02,18.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(31),2(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-pentadecaene?
17-(3,5-diphenylphenyl)-17-azaoctacyclo[18.10.1.02,18.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(31),2(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-pentadecaene has a molecular weight of 619.77 g/mol, XLogP of 13.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(3,5-diphenylphenyl)-17-azaoctacyclo[18.10.1.02,18.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(31),2(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-pentadecaene is sourced from PubChem (CID 134398475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).