27-phenyl-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene

C31H18N2 — CID 139547272

IUPAC27-phenyl-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene
SMILESc1ccc(-n2c3ccc4cccc5c4c3c3c(cc4cccnc4c32)-c2ccccc2-5)cc1
InChIInChI=1S/C31H18N2/c1-2-10-21(11-3-1)33-26-16-15-19-8-6-14-24-22-12-4-5-13-23(22)25-18-20-9-7-17-32-30(20)31(33)28(25)29(26)27(19)24/h1-18H
InChIKeyXWNKTJCQSRSIPK-UHFFFAOYSA-N
MW418.50 g/mol
LogP8.13
Rot. Bonds1

About 27-phenyl-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene

27-phenyl-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene (PubChem CID 139547272) has the molecular formula C31H18N2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 27-phenyl-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene.

Molecular Properties

Compound Name27-phenyl-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene
PubChem CID139547272
Molecular FormulaC31H18N2
Molecular Weight418.50 g/mol
Exact Mass418.15
IUPAC Name27-phenyl-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene
SMILESc1ccc(-n2c3ccc4cccc5c4c3c3c(cc4cccnc4c32)-c2ccccc2-5)cc1
InChIInChI=1S/C31H18N2/c1-2-10-21(11-3-1)33-26-16-15-19-8-6-14-24-22-12-4-5-13-23(22)25-18-20-9-7-17-32-30(20)31(33)28(25)29(26)27(19)24/h1-18H
InChIKeyXWNKTJCQSRSIPK-UHFFFAOYSA-N
XLogP8.13
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 27-phenyl-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene with MolForge

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Related Compounds

27-phenyl-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(3-phenylphenyl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(6-phenyl-2-pyridinyl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-pyridin-2-yl-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene
CID 162173468
30-(4,6-diphenylpyrimidin-2-yl)-11-oxa-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-oxa-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;34-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-5,34-diazanonacyclo[23.7.1.13,32.02,11.04,9.012,24.014,22.016,21.029,33]tetratriaconta-1(32),2(11),3,5,7,9,12(24),13,16,18,20,22,25,27,29(33),30-hexadecaene
CID 159077039
9-(9-naphthalen-2-ylcarbazol-1-yl)-5-phenylpyrido[3,2-b]indole
CID 129221541
27-(4,6-diphenylpyrimidin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(4-phenylquinazolin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(3-phenylquinoxalin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-pyrimidin-2-yl-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene
CID 158958258
9-(9-naphthalen-2-ylcarbazol-4-yl)-5-phenylpyrido[3,2-b]indole;5-phenyl-9-(9-phenylcarbazol-4-yl)pyrido[3,2-b]indole
CID 158495534
27-(4,6-diphenylpyrimidin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(4-phenylquinazolin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(3-phenylquinoxalin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene
CID 158481294
6-phenyl-30-pyridin-2-yl-6,30-diazaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2,4,7,9,11,13,15,17,19,21,23,25(29),26-tetradecaene
CID 155009852
23-[3-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 164776874
24-fluoranthen-8-yl-9-naphthalen-2-yl-9,12,24-triazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,5,7,10,12,14,16,18,20,22-undecaene
CID 164836905
23-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 146321372
9-phenyl-1-[3-(9-phenylcarbazol-1-yl)-5-quinolin-8-ylphenyl]carbazole
CID 71127134
15-phenyl-15-azaheptacyclo[12.11.0.02,11.03,8.04,24.016,25.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,16(25),17,19,21,23-dodecaene
CID 164845446

Frequently Asked Questions

What is the IUPAC name of 27-phenyl-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene?
The IUPAC name of 27-phenyl-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene (CID 139547272) is 27-phenyl-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene.
What is the SMILES notation for 27-phenyl-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene?
The canonical SMILES for 27-phenyl-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene is c1ccc(-n2c3ccc4cccc5c4c3c3c(cc4cccnc4c32)-c2ccccc2-5)cc1.
What is the InChIKey of 27-phenyl-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene?
The InChIKey is XWNKTJCQSRSIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18N2/c1-2-10-21(11-3-1)33-26-16-15-19-8-6-14-24-22-12-4-5-13-23(22)25-18-20-9-7-17-32-30(20)31(33)28(25)29(26)27(19)24/h1-18H.
What are the key properties of 27-phenyl-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene?
27-phenyl-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene has a molecular weight of 418.50 g/mol, XLogP of 8.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 27-phenyl-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene is sourced from PubChem (CID 139547272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).