13-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene

C49H32N4 — CID 71230055

IUPAC13-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cccc(-c5ccc6c7c(ccc8cccnc87)c7nc8ccccc8n7c6c5)c4)c3cc21
InChIInChI=1S/C49H32N4/c1-49(2)39-16-5-3-14-33(39)37-27-38-34-15-4-7-18-42(34)52(45(38)28-40(37)49)32-13-9-11-30(25-32)31-21-22-35-44(26-31)53-43-19-8-6-17-41(43)51-48(53)36-23-20-29-12-10-24-50-47(29)46(35)36/h3-28H,1-2H3
InChIKeyVHVURYXBTAFQGG-UHFFFAOYSA-N
MW676.82 g/mol
LogP12.41
Rot. Bonds2

About 13-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene

13-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene (PubChem CID 71230055) has the molecular formula C49H32N4 and a molecular weight of 676.82 g/mol. Its IUPAC name is 13-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene.

Molecular Properties

Compound Name13-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene
PubChem CID71230055
Molecular FormulaC49H32N4
Molecular Weight676.82 g/mol
Exact Mass676.26
IUPAC Name13-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cccc(-c5ccc6c7c(ccc8cccnc87)c7nc8ccccc8n7c6c5)c4)c3cc21
InChIInChI=1S/C49H32N4/c1-49(2)39-16-5-3-14-33(39)37-27-38-34-15-4-7-18-42(34)52(45(38)28-40(37)49)32-13-9-11-30(25-32)31-21-22-35-44(26-31)53-43-19-8-6-17-41(43)51-48(53)36-23-20-29-12-10-24-50-47(29)46(35)36/h3-28H,1-2H3
InChIKeyVHVURYXBTAFQGG-UHFFFAOYSA-N
XLogP12.41
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.82
LogP ≤ 512.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 13-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene?
The IUPAC name of 13-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene (CID 71230055) is 13-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene.
What is the SMILES notation for 13-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene?
The canonical SMILES for 13-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene is CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cccc(-c5ccc6c7c(ccc8cccnc87)c7nc8ccccc8n7c6c5)c4)c3cc21.
What is the InChIKey of 13-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene?
The InChIKey is VHVURYXBTAFQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N4/c1-49(2)39-16-5-3-14-33(39)37-27-38-34-15-4-7-18-42(34)52(45(38)28-40(37)49)32-13-9-11-30(25-32)31-21-22-35-44(26-31)53-43-19-8-6-17-41(43)51-48(53)36-23-20-29-12-10-24-50-47(29)46(35)36/h3-28H,1-2H3.
What are the key properties of 13-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene?
13-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene has a molecular weight of 676.82 g/mol, XLogP of 12.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene is sourced from PubChem (CID 71230055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).