15-phenanthren-9-yl-12-phenyl-24-oxa-12,15-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene

C44H26N2O — CID 140957579

IUPAC15-phenanthren-9-yl-12-phenyl-24-oxa-12,15-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene
SMILESc1ccc(-n2c3ccccc3c3ccc4c5ccc6oc7ccccc7c6c5n(-c5cc6ccccc6c6ccccc56)c4c32)cc1
InChIInChI=1S/C44H26N2O/c1-2-13-28(14-3-1)45-37-20-10-8-18-32(37)33-22-23-35-34-24-25-40-41(36-19-9-11-21-39(36)47-40)42(34)46(44(35)43(33)45)38-26-27-12-4-5-15-29(27)30-16-6-7-17-31(30)38/h1-26H
InChIKeyAZMSIVFSWGBLNX-UHFFFAOYSA-N
MW598.71 g/mol
LogP12.09
Rot. Bonds2

About 15-phenanthren-9-yl-12-phenyl-24-oxa-12,15-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene

15-phenanthren-9-yl-12-phenyl-24-oxa-12,15-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene (PubChem CID 140957579) has the molecular formula C44H26N2O and a molecular weight of 598.71 g/mol. Its IUPAC name is 15-phenanthren-9-yl-12-phenyl-24-oxa-12,15-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene.

Molecular Properties

Compound Name15-phenanthren-9-yl-12-phenyl-24-oxa-12,15-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene
PubChem CID140957579
Molecular FormulaC44H26N2O
Molecular Weight598.71 g/mol
Exact Mass598.20
IUPAC Name15-phenanthren-9-yl-12-phenyl-24-oxa-12,15-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene
SMILESc1ccc(-n2c3ccccc3c3ccc4c5ccc6oc7ccccc7c6c5n(-c5cc6ccccc6c6ccccc56)c4c32)cc1
InChIInChI=1S/C44H26N2O/c1-2-13-28(14-3-1)45-37-20-10-8-18-32(37)33-22-23-35-34-24-25-40-41(36-19-9-11-21-39(36)47-40)42(34)46(44(35)43(33)45)38-26-27-12-4-5-15-29(27)30-16-6-7-17-31(30)38/h1-26H
InChIKeyAZMSIVFSWGBLNX-UHFFFAOYSA-N
XLogP12.09
TPSA23.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.71
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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15-phenanthren-9-yl-18-phenyl-4-oxa-15,18-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene
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15,24-diphenyl-6-oxa-15,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
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11-(4-naphthalen-2-ylphenyl)-15-phenyl-24-oxa-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene
CID 118546092
12-[3-[4,6-bis[3-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-a]carbazole
CID 126630971
12-naphthalen-1-yl-[1]benzofuro[2,3-a]carbazole;12-naphthalen-2-yl-[1]benzofuro[2,3-a]carbazole;12-phenanthren-2-yl-[1]benzofuro[2,3-a]carbazole;12-phenanthren-9-yl-[1]benzofuro[2,3-a]carbazole;12-phenyl-[1]benzofuro[2,3-a]carbazole
CID 158223269
3-phenyl-25-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene
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15-fluoranthen-8-yl-4-phenyl-24-oxa-4,15-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene
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15-phenyl-11-[4-(6-phenyl-2-pyridinyl)phenyl]-24-oxa-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene
CID 129141905

Frequently Asked Questions

What is the IUPAC name of 15-phenanthren-9-yl-12-phenyl-24-oxa-12,15-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene?
The IUPAC name of 15-phenanthren-9-yl-12-phenyl-24-oxa-12,15-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene (CID 140957579) is 15-phenanthren-9-yl-12-phenyl-24-oxa-12,15-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene.
What is the SMILES notation for 15-phenanthren-9-yl-12-phenyl-24-oxa-12,15-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene?
The canonical SMILES for 15-phenanthren-9-yl-12-phenyl-24-oxa-12,15-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene is c1ccc(-n2c3ccccc3c3ccc4c5ccc6oc7ccccc7c6c5n(-c5cc6ccccc6c6ccccc56)c4c32)cc1.
What is the InChIKey of 15-phenanthren-9-yl-12-phenyl-24-oxa-12,15-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene?
The InChIKey is AZMSIVFSWGBLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N2O/c1-2-13-28(14-3-1)45-37-20-10-8-18-32(37)33-22-23-35-34-24-25-40-41(36-19-9-11-21-39(36)47-40)42(34)46(44(35)43(33)45)38-26-27-12-4-5-15-29(27)30-16-6-7-17-31(30)38/h1-26H.
What are the key properties of 15-phenanthren-9-yl-12-phenyl-24-oxa-12,15-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene?
15-phenanthren-9-yl-12-phenyl-24-oxa-12,15-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene has a molecular weight of 598.71 g/mol, XLogP of 12.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-phenanthren-9-yl-12-phenyl-24-oxa-12,15-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene is sourced from PubChem (CID 140957579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).