21-[10-(10-pyren-1-ylanthracen-9-yl)anthracen-9-yl]-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene

C72H40O — CID 164721198

IUPAC21-[10-(10-pyren-1-ylanthracen-9-yl)anthracen-9-yl]-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene
SMILESc1ccc2c(c1)ccc1oc3cc4c5ccc(-c6c7ccccc7c(-c7c8ccccc8c(-c8ccc9ccc%10cccc%11ccc8c9c%10%11)c8ccccc78)c7ccccc67)cc5c5ccccc5c4cc3c12
InChIInChI=1S/C72H40O/c1-2-17-46-41(14-1)33-37-64-70(46)63-39-61-48-19-4-3-18-47(48)60-38-45(32-34-49(60)62(61)40-65(63)73-64)67-50-20-5-9-24-54(50)71(55-25-10-6-21-51(55)67)72-56-26-11-7-22-52(56)69(53-23-8-12-27-57(53)72)59-36-31-44-29-28-42-15-13-16-43-30-35-58(59)68(44)66(42)43/h1-40H
InChIKeyZNSNGGHGNLILBZ-UHFFFAOYSA-N
MW921.11 g/mol
LogP20.71
Rot. Bonds3

About 21-[10-(10-pyren-1-ylanthracen-9-yl)anthracen-9-yl]-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene

21-[10-(10-pyren-1-ylanthracen-9-yl)anthracen-9-yl]-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene (PubChem CID 164721198) has the molecular formula C72H40O and a molecular weight of 921.11 g/mol. Its IUPAC name is 21-[10-(10-pyren-1-ylanthracen-9-yl)anthracen-9-yl]-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene.

Molecular Properties

Compound Name21-[10-(10-pyren-1-ylanthracen-9-yl)anthracen-9-yl]-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene
PubChem CID164721198
Molecular FormulaC72H40O
Molecular Weight921.11 g/mol
Exact Mass920.31
IUPAC Name21-[10-(10-pyren-1-ylanthracen-9-yl)anthracen-9-yl]-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene
SMILESc1ccc2c(c1)ccc1oc3cc4c5ccc(-c6c7ccccc7c(-c7c8ccccc8c(-c8ccc9ccc%10cccc%11ccc8c9c%10%11)c8ccccc78)c7ccccc67)cc5c5ccccc5c4cc3c12
InChIInChI=1S/C72H40O/c1-2-17-46-41(14-1)33-37-64-70(46)63-39-61-48-19-4-3-18-47(48)60-38-45(32-34-49(60)62(61)40-65(63)73-64)67-50-20-5-9-24-54(50)71(55-25-10-6-21-51(55)67)72-56-26-11-7-22-52(56)69(53-23-8-12-27-57(53)72)59-36-31-44-29-28-42-15-13-16-43-30-35-58(59)68(44)66(42)43/h1-40H
InChIKeyZNSNGGHGNLILBZ-UHFFFAOYSA-N
XLogP20.71
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.11
LogP ≤ 520.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 21-[10-(10-pyren-1-ylanthracen-9-yl)anthracen-9-yl]-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene with MolForge

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Related Compounds

9-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 122415553
26-(7-fluoranthen-8-yldibenzofuran-3-yl)-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18,20,22,24(29),25,27-tetradecaene
CID 164741587
5-[6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]pyren-1-yl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene
CID 155008997
9-(10-benzo[a]anthracen-4-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran
CID 135252309
9-[10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 134487809
4-(10-naphthalen-2-ylanthracen-9-yl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
CID 177264880
4-[10-(4-phenanthren-3-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
CID 177265077
10-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 154595990
2-(10-phenanthren-1-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 90433755
21-(6-phenylnaphthalen-2-yl)-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene
CID 149209334
2-(10-naphtho[2,1-b][1]benzofuran-10-ylanthracen-9-yl)-7-[2-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)naphtho[7,6-b][1]benzofuran-7-yl]naphtho[2,3-b][1]benzofuran
CID 174184732
5-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,24-dioxahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene
CID 130190167

Frequently Asked Questions

What is the IUPAC name of 21-[10-(10-pyren-1-ylanthracen-9-yl)anthracen-9-yl]-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene?
The IUPAC name of 21-[10-(10-pyren-1-ylanthracen-9-yl)anthracen-9-yl]-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene (CID 164721198) is 21-[10-(10-pyren-1-ylanthracen-9-yl)anthracen-9-yl]-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene.
What is the SMILES notation for 21-[10-(10-pyren-1-ylanthracen-9-yl)anthracen-9-yl]-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene?
The canonical SMILES for 21-[10-(10-pyren-1-ylanthracen-9-yl)anthracen-9-yl]-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene is c1ccc2c(c1)ccc1oc3cc4c5ccc(-c6c7ccccc7c(-c7c8ccccc8c(-c8ccc9ccc%10cccc%11ccc8c9c%10%11)c8ccccc78)c7ccccc67)cc5c5ccccc5c4cc3c12.
What is the InChIKey of 21-[10-(10-pyren-1-ylanthracen-9-yl)anthracen-9-yl]-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene?
The InChIKey is ZNSNGGHGNLILBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H40O/c1-2-17-46-41(14-1)33-37-64-70(46)63-39-61-48-19-4-3-18-47(48)60-38-45(32-34-49(60)62(61)40-65(63)73-64)67-50-20-5-9-24-54(50)71(55-25-10-6-21-51(55)67)72-56-26-11-7-22-52(56)69(53-23-8-12-27-57(53)72)59-36-31-44-29-28-42-15-13-16-43-30-35-58(59)68(44)66(42)43/h1-40H.
What are the key properties of 21-[10-(10-pyren-1-ylanthracen-9-yl)anthracen-9-yl]-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene?
21-[10-(10-pyren-1-ylanthracen-9-yl)anthracen-9-yl]-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene has a molecular weight of 921.11 g/mol, XLogP of 20.71, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[10-(10-pyren-1-ylanthracen-9-yl)anthracen-9-yl]-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene is sourced from PubChem (CID 164721198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).