26-pyren-1-yl-1,7,10,16-tetrazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3(8),4,6,9(14),10,12,16,18,20,22,24(29),25,27-tetradecaene

C41H22N4 — CID 58038011

IUPAC26-pyren-1-yl-1,7,10,16-tetrazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3(8),4,6,9(14),10,12,16,18,20,22,24(29),25,27-tetradecaene
SMILESc1cc2ccc3ccc(-c4ccc5c(c4)c4ccccc4c4nc6c7cccnc7c7ncccc7c6n54)c4ccc(c1)c2c34
InChIInChI=1S/C41H22N4/c1-2-9-30-28(8-1)33-22-26(27-17-14-25-13-12-23-6-3-7-24-15-18-29(27)36(25)35(23)24)16-19-34(33)45-40-32-11-5-21-43-38(32)37-31(10-4-20-42-37)39(40)44-41(30)45/h1-22H
InChIKeyMYRPYDKJRQIVQW-UHFFFAOYSA-N
MW570.66 g/mol
LogP10.45
Rot. Bonds1

About 26-pyren-1-yl-1,7,10,16-tetrazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3(8),4,6,9(14),10,12,16,18,20,22,24(29),25,27-tetradecaene

26-pyren-1-yl-1,7,10,16-tetrazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3(8),4,6,9(14),10,12,16,18,20,22,24(29),25,27-tetradecaene (PubChem CID 58038011) has the molecular formula C41H22N4 and a molecular weight of 570.66 g/mol. Its IUPAC name is 26-pyren-1-yl-1,7,10,16-tetrazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3(8),4,6,9(14),10,12,16,18,20,22,24(29),25,27-tetradecaene.

Molecular Properties

Compound Name26-pyren-1-yl-1,7,10,16-tetrazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3(8),4,6,9(14),10,12,16,18,20,22,24(29),25,27-tetradecaene
PubChem CID58038011
Molecular FormulaC41H22N4
Molecular Weight570.66 g/mol
Exact Mass570.18
IUPAC Name26-pyren-1-yl-1,7,10,16-tetrazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3(8),4,6,9(14),10,12,16,18,20,22,24(29),25,27-tetradecaene
SMILESc1cc2ccc3ccc(-c4ccc5c(c4)c4ccccc4c4nc6c7cccnc7c7ncccc7c6n54)c4ccc(c1)c2c34
InChIInChI=1S/C41H22N4/c1-2-9-30-28(8-1)33-22-26(27-17-14-25-13-12-23-6-3-7-24-15-18-29(27)36(25)35(23)24)16-19-34(33)45-40-32-11-5-21-43-38(32)37-31(10-4-20-42-37)39(40)44-41(30)45/h1-22H
InChIKeyMYRPYDKJRQIVQW-UHFFFAOYSA-N
XLogP10.45
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.66
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 26-pyren-1-yl-1,7,10,16-tetrazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3(8),4,6,9(14),10,12,16,18,20,22,24(29),25,27-tetradecaene with MolForge

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Related Compounds

26-(9,10-dinaphthalen-2-ylanthracen-2-yl)-1,7,10,16-tetrazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3(8),4,6,9(14),10,12,16,18,20,22,24(29),25,27-tetradecaene;21-(10-naphthalen-2-ylanthracen-9-yl)-1,7,10,16-tetrazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3(8),4,6,9(14),10,12,16,18(23),19,21,24,26,28-tetradecaene;21-naphthalen-2-yl-1,7,10,16-tetrazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3(8),4,6,9(14),10,12,16,18(23),19,21,24,26,28-tetradecaene;26-pyren-1-yl-1,7,10,16-tetrazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3(8),4,6,9(14),10,12,16,18,20,22,24(29),25,27-tetradecaene
CID 159495348
21-(1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18(23),19,21,24,26,28-tetradecaen-21-yl)-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18(23),19,21,24,26,28-tetradecaene;26-(1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaen-26-yl)-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene;10-(2,3-diphenylimidazo[1,2-f]phenanthridin-10-yl)-2,3-diphenylimidazo[1,2-f]phenanthridine;21-(1,7,10,16-tetrazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3(8),4,6,9(14),10,12,16,18(23),19,21,24,26,28-tetradecaen-21-yl)-1,7,10,16-tetrazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3(8),4,6,9(14),10,12,16,18(23),19,21,24,26,28-tetradecaene;26-(1,7,10,16-tetrazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3(8),4,6,9(14),10,12,16,18,20,22,24(29),25,27-tetradecaen-26-yl)-1,7,10,16-tetrazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3(8),4,6,9(14),10,12,16,18,20,22,24(29),25,27-tetradecaene
CID 159344611
5-pyren-1-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 58038275
11-methyl-8-pyren-1-ylbenzo[a]carbazole
CID 58410605
6-phenyl-2-(4-pyren-1-ylphenyl)-1,10-phenanthroline
CID 118861981
6-[4-(6-phenylpyren-1-yl)naphthalen-1-yl]-9-pyridin-2-ylpyrido[2,3-b]indole
CID 118885855
5-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)naphthalen-1-yl]-1,10-phenanthroline
CID 167411452
5-[4-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]phenyl]-1,10-phenanthroline
CID 167410663
10-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-10-yl)naphthalen-1-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58281870
1-(6-pyren-1-ylphenanthren-3-yl)pyrene
CID 142721789
10-[3-(9-benzo[h]quinolin-10-ylcarbazol-3-yl)carbazol-9-yl]benzo[h]quinoline
CID 118003229
11-(3-pyren-4-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 88859471

Frequently Asked Questions

What is the IUPAC name of 26-pyren-1-yl-1,7,10,16-tetrazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3(8),4,6,9(14),10,12,16,18,20,22,24(29),25,27-tetradecaene?
The IUPAC name of 26-pyren-1-yl-1,7,10,16-tetrazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3(8),4,6,9(14),10,12,16,18,20,22,24(29),25,27-tetradecaene (CID 58038011) is 26-pyren-1-yl-1,7,10,16-tetrazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3(8),4,6,9(14),10,12,16,18,20,22,24(29),25,27-tetradecaene.
What is the SMILES notation for 26-pyren-1-yl-1,7,10,16-tetrazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3(8),4,6,9(14),10,12,16,18,20,22,24(29),25,27-tetradecaene?
The canonical SMILES for 26-pyren-1-yl-1,7,10,16-tetrazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3(8),4,6,9(14),10,12,16,18,20,22,24(29),25,27-tetradecaene is c1cc2ccc3ccc(-c4ccc5c(c4)c4ccccc4c4nc6c7cccnc7c7ncccc7c6n54)c4ccc(c1)c2c34.
What is the InChIKey of 26-pyren-1-yl-1,7,10,16-tetrazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3(8),4,6,9(14),10,12,16,18,20,22,24(29),25,27-tetradecaene?
The InChIKey is MYRPYDKJRQIVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H22N4/c1-2-9-30-28(8-1)33-22-26(27-17-14-25-13-12-23-6-3-7-24-15-18-29(27)36(25)35(23)24)16-19-34(33)45-40-32-11-5-21-43-38(32)37-31(10-4-20-42-37)39(40)44-41(30)45/h1-22H.
What are the key properties of 26-pyren-1-yl-1,7,10,16-tetrazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3(8),4,6,9(14),10,12,16,18,20,22,24(29),25,27-tetradecaene?
26-pyren-1-yl-1,7,10,16-tetrazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3(8),4,6,9(14),10,12,16,18,20,22,24(29),25,27-tetradecaene has a molecular weight of 570.66 g/mol, XLogP of 10.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 26-pyren-1-yl-1,7,10,16-tetrazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3(8),4,6,9(14),10,12,16,18,20,22,24(29),25,27-tetradecaene is sourced from PubChem (CID 58038011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).