22-(4,6-diphenyl-2-pyridinyl)-22-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene;prop-1-ene

C44H32N2 — CID 145105417

IUPAC22-(4,6-diphenyl-2-pyridinyl)-22-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene;prop-1-ene
SMILESC=CC.c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c5ccc6c7ccccc7ccc6c5ccc43)c2)cc1
InChIInChI=1S/C41H26N2.C3H6/c1-3-11-27(12-4-1)30-25-37(29-14-5-2-6-15-29)42-40(26-30)43-38-18-10-9-17-36(38)41-35-22-21-32-31-16-8-7-13-28(31)19-20-33(32)34(35)23-24-39(41)43;1-3-2/h1-26H;3H,1H2,2H3
InChIKeyIKSMQAWQYGPEBR-UHFFFAOYSA-N
MW588.75 g/mol
LogP12.16
Rot. Bonds3

About 22-(4,6-diphenyl-2-pyridinyl)-22-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene;prop-1-ene

22-(4,6-diphenyl-2-pyridinyl)-22-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene;prop-1-ene (PubChem CID 145105417) has the molecular formula C44H32N2 and a molecular weight of 588.75 g/mol. Its IUPAC name is 22-(4,6-diphenyl-2-pyridinyl)-22-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene;prop-1-ene.

Molecular Properties

Compound Name22-(4,6-diphenyl-2-pyridinyl)-22-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene;prop-1-ene
PubChem CID145105417
Molecular FormulaC44H32N2
Molecular Weight588.75 g/mol
Exact Mass588.26
IUPAC Name22-(4,6-diphenyl-2-pyridinyl)-22-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene;prop-1-ene
SMILESC=CC.c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c5ccc6c7ccccc7ccc6c5ccc43)c2)cc1
InChIInChI=1S/C41H26N2.C3H6/c1-3-11-27(12-4-1)30-25-37(29-14-5-2-6-15-29)42-40(26-30)43-38-18-10-9-17-36(38)41-35-22-21-32-31-16-8-7-13-28(31)19-20-33(32)34(35)23-24-39(41)43;1-3-2/h1-26H;3H,1H2,2H3
InChIKeyIKSMQAWQYGPEBR-UHFFFAOYSA-N
XLogP12.16
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.75
LogP ≤ 512.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 22-(4,6-diphenyl-2-pyridinyl)-22-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene;prop-1-ene with MolForge

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Related Compounds

22-(2,6-diphenylpyrimidin-4-yl)-22-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene
CID 145105436
24-(4,6-diphenyl-2-pyridinyl)-24-azahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),18,20,22-dodecaene
CID 121432196
7-(2,6-diphenylpyrimidin-4-yl)-2-phenanthren-9-ylbenzo[c]carbazole
CID 131979584
12-(4-carbazol-9-ylphenyl)-5-(4,6-diphenyl-2-pyridinyl)indolo[3,2-c]carbazole
CID 144650064
7-(2,6-diphenylpyrimidin-4-yl)-3-phenanthren-2-ylbenzo[c]carbazole
CID 130350785
CID 144976472
CID 144976472
6-(4,6-diphenyl-2-pyridinyl)-2,3-diphenylthieno[3,2-c]carbazole
CID 118227971
25-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-2,25-diazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.019,24]octacosa-1(17),3,5,7,9,11,13,15,18(26),19,21,23,27-tridecaene
CID 90432268
21-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-10,21-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),22,24,26-tridecaene
CID 90432668
9-(4,6-diphenyl-2-pyridinyl)-3-methylcarbazole;ethane
CID 144875865
2-phenyl-6-[6-phenyl-4-(4-phenylphenyl)-2-pyridinyl]thieno[3,2-c]carbazole
CID 118228358
11-(4,6-diphenyl-2-pyridinyl)-1,11-diazaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-2,4(12),5,7,9,13,15,17,19,21,23,25,27-tridecaene
CID 118330805

Frequently Asked Questions

What is the IUPAC name of 22-(4,6-diphenyl-2-pyridinyl)-22-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene;prop-1-ene?
The IUPAC name of 22-(4,6-diphenyl-2-pyridinyl)-22-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene;prop-1-ene (CID 145105417) is 22-(4,6-diphenyl-2-pyridinyl)-22-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene;prop-1-ene.
What is the SMILES notation for 22-(4,6-diphenyl-2-pyridinyl)-22-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene;prop-1-ene?
The canonical SMILES for 22-(4,6-diphenyl-2-pyridinyl)-22-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene;prop-1-ene is C=CC.c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c5ccc6c7ccccc7ccc6c5ccc43)c2)cc1.
What is the InChIKey of 22-(4,6-diphenyl-2-pyridinyl)-22-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene;prop-1-ene?
The InChIKey is IKSMQAWQYGPEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N2.C3H6/c1-3-11-27(12-4-1)30-25-37(29-14-5-2-6-15-29)42-40(26-30)43-38-18-10-9-17-36(38)41-35-22-21-32-31-16-8-7-13-28(31)19-20-33(32)34(35)23-24-39(41)43;1-3-2/h1-26H;3H,1H2,2H3.
What are the key properties of 22-(4,6-diphenyl-2-pyridinyl)-22-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene;prop-1-ene?
22-(4,6-diphenyl-2-pyridinyl)-22-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene;prop-1-ene has a molecular weight of 588.75 g/mol, XLogP of 12.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 22-(4,6-diphenyl-2-pyridinyl)-22-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene;prop-1-ene is sourced from PubChem (CID 145105417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).