10-dibenzofuran-4-yl-22-dibenzothiophen-4-yl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene

C48H26N2OS — CID 168856617

IUPAC10-dibenzofuran-4-yl-22-dibenzothiophen-4-yl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene
SMILESc1ccc2c(c1)oc1c(-c3ccc4c5c3c3ccccc3n5c3ccc(-c5cccc6c5sc5ccccc56)c5c6ccccc6n4c53)cccc12
InChIInChI=1S/C48H26N2OS/c1-5-19-37-35(13-1)43-29(32-16-9-15-31-27-11-3-7-21-41(27)51-47(31)32)23-25-39-45(43)49(37)40-26-24-30(44-36-14-2-6-20-38(36)50(39)46(40)44)34-18-10-17-33-28-12-4-8-22-42(28)52-48(33)34/h1-26H
InChIKeyUYKWYQRZARHQRM-UHFFFAOYSA-N
MW678.82 g/mol
LogP13.84
Rot. Bonds2

About 10-dibenzofuran-4-yl-22-dibenzothiophen-4-yl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene

10-dibenzofuran-4-yl-22-dibenzothiophen-4-yl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene (PubChem CID 168856617) has the molecular formula C48H26N2OS and a molecular weight of 678.82 g/mol. Its IUPAC name is 10-dibenzofuran-4-yl-22-dibenzothiophen-4-yl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene.

Molecular Properties

Compound Name10-dibenzofuran-4-yl-22-dibenzothiophen-4-yl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene
PubChem CID168856617
Molecular FormulaC48H26N2OS
Molecular Weight678.82 g/mol
Exact Mass678.18
IUPAC Name10-dibenzofuran-4-yl-22-dibenzothiophen-4-yl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene
SMILESc1ccc2c(c1)oc1c(-c3ccc4c5c3c3ccccc3n5c3ccc(-c5cccc6c5sc5ccccc56)c5c6ccccc6n4c53)cccc12
InChIInChI=1S/C48H26N2OS/c1-5-19-37-35(13-1)43-29(32-16-9-15-31-27-11-3-7-21-41(27)51-47(31)32)23-25-39-45(43)49(37)40-26-24-30(44-36-14-2-6-20-38(36)50(39)46(40)44)34-18-10-17-33-28-12-4-8-22-42(28)52-48(33)34/h1-26H
InChIKeyUYKWYQRZARHQRM-UHFFFAOYSA-N
XLogP13.84
TPSA21.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.82
LogP ≤ 513.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 146532880
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CID 140811666
2-dibenzofuran-4-yl-4-(9-dibenzothiophen-4-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166952530
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CID 118635286
3-carbazol-9-yl-9-(6-dibenzothiophen-4-yldibenzofuran-2-yl)carbazole;9-(6-dibenzofuran-4-yldibenzofuran-2-yl)pyrido[2,3-b]indole;3,6-di(carbazol-9-yl)-9-(6-dibenzofuran-4-yldibenzofuran-2-yl)carbazole
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Frequently Asked Questions

What is the IUPAC name of 10-dibenzofuran-4-yl-22-dibenzothiophen-4-yl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene?
The IUPAC name of 10-dibenzofuran-4-yl-22-dibenzothiophen-4-yl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene (CID 168856617) is 10-dibenzofuran-4-yl-22-dibenzothiophen-4-yl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene.
What is the SMILES notation for 10-dibenzofuran-4-yl-22-dibenzothiophen-4-yl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene?
The canonical SMILES for 10-dibenzofuran-4-yl-22-dibenzothiophen-4-yl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene is c1ccc2c(c1)oc1c(-c3ccc4c5c3c3ccccc3n5c3ccc(-c5cccc6c5sc5ccccc56)c5c6ccccc6n4c53)cccc12.
What is the InChIKey of 10-dibenzofuran-4-yl-22-dibenzothiophen-4-yl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene?
The InChIKey is UYKWYQRZARHQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26N2OS/c1-5-19-37-35(13-1)43-29(32-16-9-15-31-27-11-3-7-21-41(27)51-47(31)32)23-25-39-45(43)49(37)40-26-24-30(44-36-14-2-6-20-38(36)50(39)46(40)44)34-18-10-17-33-28-12-4-8-22-42(28)52-48(33)34/h1-26H.
What are the key properties of 10-dibenzofuran-4-yl-22-dibenzothiophen-4-yl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene?
10-dibenzofuran-4-yl-22-dibenzothiophen-4-yl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene has a molecular weight of 678.82 g/mol, XLogP of 13.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-dibenzofuran-4-yl-22-dibenzothiophen-4-yl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene is sourced from PubChem (CID 168856617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).