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

C39H23N3 — CID 155009852

IUPAC6-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
SMILESc1ccc(-n2c3ccccc3c3c4c5c6c7c(cccc7ccc6n(-c6ccccn6)c5cc32)-c2ccccc2-4)cc1
InChIInChI=1S/C39H23N3/c1-2-12-25(13-3-1)41-30-18-7-6-16-29(30)36-32(41)23-33-39-37(36)28-15-5-4-14-26(28)27-17-10-11-24-20-21-31(38(39)35(24)27)42(33)34-19-8-9-22-40-34/h1-23H
InChIKeyDLFMBBFVMLTVLU-UHFFFAOYSA-N
MW533.63 g/mol
LogP10.08
Rot. Bonds2

About 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

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 (PubChem CID 155009852) has the molecular formula C39H23N3 and a molecular weight of 533.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID155009852
Molecular FormulaC39H23N3
Molecular Weight533.63 g/mol
Exact Mass533.19
IUPAC Name6-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
SMILESc1ccc(-n2c3ccccc3c3c4c5c6c7c(cccc7ccc6n(-c6ccccn6)c5cc32)-c2ccccc2-4)cc1
InChIInChI=1S/C39H23N3/c1-2-12-25(13-3-1)41-30-18-7-6-16-29(30)36-32(41)23-33-39-37(36)28-15-5-4-14-26(28)27-17-10-11-24-20-21-31(38(39)35(24)27)42(33)34-19-8-9-22-40-34/h1-23H
InChIKeyDLFMBBFVMLTVLU-UHFFFAOYSA-N
XLogP10.08
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

9-phenyl-14-pyridin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 58038408
30-(3-phenylphenyl)-11-thia-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-phenyl-11-thia-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-pyridin-2-yl-11-thia-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
CID 158971357
30-(3-dibenzothiophen-4-ylbenzo[h]quinoxalin-2-yl)-6-phenyl-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 161153802
9-pyridin-2-yl-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 89017135
30-[3-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinoxalin-2-yl]-6-phenyl-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 157389546
12-phenyl-22-pyridin-2-yl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene
CID 122464990
23-[3-(10-phenylanthracen-9-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 158340631
10-(5-phenylbenzo[b]carbazol-2-yl)-10-azahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23),20-undecaene
CID 118565077
27-(1-phenylbenzo[f]quinazolin-3-yl)-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;6-phenyl-23-(1-phenylbenzo[f]quinazolin-3-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene;6-phenyl-30-(1-phenylbenzo[f]quinazolin-3-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 162090327
23-[4-(4-carbazol-9-ylphenyl)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 139497902
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
10-phenyl-30-(3-phenylquinoxalin-2-yl)-10,30-diazaoctacyclo[19.7.1.113,16.02,14.03,11.04,9.015,20.025,29]triaconta-1(28),2,4,6,8,11,13,15(20),16,18,21,23,25(29),26-tetradecaene
CID 155429520

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-n2c3ccccc3c3c4c5c6c7c(cccc7ccc6n(-c6ccccn6)c5cc32)-c2ccccc2-4)cc1.
What is the InChIKey of 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?
The InChIKey is DLFMBBFVMLTVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N3/c1-2-12-25(13-3-1)41-30-18-7-6-16-29(30)36-32(41)23-33-39-37(36)28-15-5-4-14-26(28)27-17-10-11-24-20-21-31(38(39)35(24)27)42(33)34-19-8-9-22-40-34/h1-23H.
What are the key properties of 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?
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 has a molecular weight of 533.63 g/mol, XLogP of 10.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155009852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).