22-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-3-pyridin-2-yl-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene

C49H29N3S — CID 90249243

IUPAC22-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-3-pyridin-2-yl-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene
SMILESc1ccc(-c2cccc3c2sc2c(-c4cccc(-n5c6cccc7ccc8cc9c%10ccccc%10n(-c%10ccccn%10)c9c5c8c76)c4)cccc23)cc1
InChIInChI=1S/C49H29N3S/c1-2-12-30(13-3-1)35-18-10-20-38-39-21-11-19-36(49(39)53-48(35)38)32-15-8-16-34(28-32)51-42-23-9-14-31-25-26-33-29-40-37-17-4-5-22-41(37)52(43-24-6-7-27-50-43)46(40)47(51)45(33)44(31)42/h1-29H
InChIKeyHIVFBSFIZDROHB-UHFFFAOYSA-N
MW691.86 g/mol
LogP13.57
Rot. Bonds4

About 22-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-3-pyridin-2-yl-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene

22-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-3-pyridin-2-yl-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene (PubChem CID 90249243) has the molecular formula C49H29N3S and a molecular weight of 691.86 g/mol. Its IUPAC name is 22-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-3-pyridin-2-yl-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene.

Molecular Properties

Compound Name22-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-3-pyridin-2-yl-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene
PubChem CID90249243
Molecular FormulaC49H29N3S
Molecular Weight691.86 g/mol
Exact Mass691.21
IUPAC Name22-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-3-pyridin-2-yl-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene
SMILESc1ccc(-c2cccc3c2sc2c(-c4cccc(-n5c6cccc7ccc8cc9c%10ccccc%10n(-c%10ccccn%10)c9c5c8c76)c4)cccc23)cc1
InChIInChI=1S/C49H29N3S/c1-2-12-30(13-3-1)35-18-10-20-38-39-21-11-19-36(49(39)53-48(35)38)32-15-8-16-34(28-32)51-42-23-9-14-31-25-26-33-29-40-37-17-4-5-22-41(37)52(43-24-6-7-27-50-43)46(40)47(51)45(33)44(31)42/h1-29H
InChIKeyHIVFBSFIZDROHB-UHFFFAOYSA-N
XLogP13.57
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.86
LogP ≤ 513.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 22-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-3-pyridin-2-yl-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene with MolForge

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Related Compounds

22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-3-phenyl-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene
CID 90249240
22-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-pyridin-2-yl-9,22-diazahexacyclo[17.2.1.02,10.03,8.012,21.015,20]docosa-1(21),2(10),3,5,7,11,13,15(20),16,18-decaene
CID 90249133
4-(3-carbazol-9-ylphenyl)-6-phenyl-[1]benzothiolo[3,2-b]pyridine
CID 122693097
4-phenyl-6-pyridin-2-ylindolo[2,3-b]quinoline
CID 157124966
24-phenyl-3-pyridin-2-yl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene
CID 122465004
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(6-phenyldibenzothiophen-4-yl)carbazole
CID 126580282
4,6-bis(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-b]pyridine
CID 146606250
30-(3-phenylphenyl)-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-phenyl-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-pyridin-2-yl-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene
CID 158971357
5,12-bis(3-dibenzothiophen-4-ylphenyl)indolo[3,2-c]carbazole
CID 172515282
12-[3-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(2-phenylphenyl)-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 162701782
9-(3-dibenzothiophen-4-ylphenyl)carbazole
CID 139307554
1-naphtho[2,1-b][1]benzothiol-8-yl-9-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 142572060

Frequently Asked Questions

What is the IUPAC name of 22-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-3-pyridin-2-yl-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene?
The IUPAC name of 22-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-3-pyridin-2-yl-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene (CID 90249243) is 22-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-3-pyridin-2-yl-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene.
What is the SMILES notation for 22-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-3-pyridin-2-yl-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene?
The canonical SMILES for 22-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-3-pyridin-2-yl-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene is c1ccc(-c2cccc3c2sc2c(-c4cccc(-n5c6cccc7ccc8cc9c%10ccccc%10n(-c%10ccccn%10)c9c5c8c76)c4)cccc23)cc1.
What is the InChIKey of 22-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-3-pyridin-2-yl-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene?
The InChIKey is HIVFBSFIZDROHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3S/c1-2-12-30(13-3-1)35-18-10-20-38-39-21-11-19-36(49(39)53-48(35)38)32-15-8-16-34(28-32)51-42-23-9-14-31-25-26-33-29-40-37-17-4-5-22-41(37)52(43-24-6-7-27-50-43)46(40)47(51)45(33)44(31)42/h1-29H.
What are the key properties of 22-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-3-pyridin-2-yl-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene?
22-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-3-pyridin-2-yl-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene has a molecular weight of 691.86 g/mol, XLogP of 13.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-3-pyridin-2-yl-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene is sourced from PubChem (CID 90249243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).