4,10,16-tris[3-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]propyl]-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene

C111H78N12 — CID 59412037

IUPAC4,10,16-tris[3-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]propyl]-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
SMILESc1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)c1ccccc1n2-c1ccc(CCCc2cnc3c(n2)c2ncc(CCCc4ccc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc4)nc2c2ncc(CCCc4ccc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc4)nc32)cc1
InChIInChI=1S/C111H78N12/c1-10-37-94-82(28-1)83-29-2-11-38-95(83)121(94)79-58-61-103-91(64-79)88-34-7-16-43-100(88)118(103)76-52-46-70(47-53-76)22-19-25-73-67-112-106-109(115-73)107-111(117-74(68-113-107)26-20-23-71-48-54-77(55-49-71)119-101-44-17-8-35-89(101)92-65-80(59-62-104(92)119)122-96-39-12-3-30-84(96)85-31-4-13-40-97(85)122)108-110(106)116-75(69-114-108)27-21-24-72-50-56-78(57-51-72)120-102-45-18-9-36-90(102)93-66-81(60-63-105(93)120)123-98-41-14-5-32-86(98)87-33-6-15-42-99(87)123/h1-18,28-69H,19-27H2
InChIKeySMWCTESLEASJQW-UHFFFAOYSA-N
MW1579.93 g/mol
LogP26.62
Rot. Bonds18

About 4,10,16-tris[3-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]propyl]-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene

4,10,16-tris[3-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]propyl]-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene (PubChem CID 59412037) has the molecular formula C111H78N12 and a molecular weight of 1579.93 g/mol. Its IUPAC name is 4,10,16-tris[3-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]propyl]-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene.

Molecular Properties

Compound Name4,10,16-tris[3-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]propyl]-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
PubChem CID59412037
Molecular FormulaC111H78N12
Molecular Weight1579.93 g/mol
Exact Mass1578.65
IUPAC Name4,10,16-tris[3-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]propyl]-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
SMILESc1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)c1ccccc1n2-c1ccc(CCCc2cnc3c(n2)c2ncc(CCCc4ccc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc4)nc2c2ncc(CCCc4ccc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc4)nc32)cc1
InChIInChI=1S/C111H78N12/c1-10-37-94-82(28-1)83-29-2-11-38-95(83)121(94)79-58-61-103-91(64-79)88-34-7-16-43-100(88)118(103)76-52-46-70(47-53-76)22-19-25-73-67-112-106-109(115-73)107-111(117-74(68-113-107)26-20-23-71-48-54-77(55-49-71)119-101-44-17-8-35-89(101)92-65-80(59-62-104(92)119)122-96-39-12-3-30-84(96)85-31-4-13-40-97(85)122)108-110(106)116-75(69-114-108)27-21-24-72-50-56-78(57-51-72)120-102-45-18-9-36-90(102)93-66-81(60-63-105(93)120)123-98-41-14-5-32-86(98)87-33-6-15-42-99(87)123/h1-18,28-69H,19-27H2
InChIKeySMWCTESLEASJQW-UHFFFAOYSA-N
XLogP26.62
TPSA106.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001579.93
LogP ≤ 526.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4,10,16-tris[3-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]propyl]-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,10,16-tris[3-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]propyl]-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene?
The IUPAC name of 4,10,16-tris[3-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]propyl]-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene (CID 59412037) is 4,10,16-tris[3-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]propyl]-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene.
What is the SMILES notation for 4,10,16-tris[3-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]propyl]-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene?
The canonical SMILES for 4,10,16-tris[3-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]propyl]-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene is c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)c1ccccc1n2-c1ccc(CCCc2cnc3c(n2)c2ncc(CCCc4ccc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc4)nc2c2ncc(CCCc4ccc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc4)nc32)cc1.
What is the InChIKey of 4,10,16-tris[3-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]propyl]-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene?
The InChIKey is SMWCTESLEASJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C111H78N12/c1-10-37-94-82(28-1)83-29-2-11-38-95(83)121(94)79-58-61-103-91(64-79)88-34-7-16-43-100(88)118(103)76-52-46-70(47-53-76)22-19-25-73-67-112-106-109(115-73)107-111(117-74(68-113-107)26-20-23-71-48-54-77(55-49-71)119-101-44-17-8-35-89(101)92-65-80(59-62-104(92)119)122-96-39-12-3-30-84(96)85-31-4-13-40-97(85)122)108-110(106)116-75(69-114-108)27-21-24-72-50-56-78(57-51-72)120-102-45-18-9-36-90(102)93-66-81(60-63-105(93)120)123-98-41-14-5-32-86(98)87-33-6-15-42-99(87)123/h1-18,28-69H,19-27H2.
What are the key properties of 4,10,16-tris[3-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]propyl]-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene?
4,10,16-tris[3-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]propyl]-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene has a molecular weight of 1579.93 g/mol, XLogP of 26.62, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10,16-tris[3-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]propyl]-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene is sourced from PubChem (CID 59412037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).