26-[4-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene

C45H30N4 — CID 90432946

IUPAC26-[4-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene
SMILESCC1(C)c2ccccc2-c2cc(-c3ccnc(-n4c5ccccc5c5cc6c7ccccc7c7nc8ccccc8n7c6cc54)c3)ccc21
InChIInChI=1S/C45H30N4/c1-45(2)36-15-7-5-12-30(36)33-23-27(19-20-37(33)45)28-21-22-46-43(24-28)48-39-17-9-6-13-31(39)35-25-34-29-11-3-4-14-32(29)44-47-38-16-8-10-18-40(38)49(44)42(34)26-41(35)48/h3-26H,1-2H3
InChIKeyGDTXNPLWQKIROF-UHFFFAOYSA-N
MW626.76 g/mol
LogP11.26
Rot. Bonds2

About 26-[4-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene

26-[4-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene (PubChem CID 90432946) has the molecular formula C45H30N4 and a molecular weight of 626.76 g/mol. Its IUPAC name is 26-[4-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene.

Molecular Properties

Compound Name26-[4-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene
PubChem CID90432946
Molecular FormulaC45H30N4
Molecular Weight626.76 g/mol
Exact Mass626.25
IUPAC Name26-[4-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene
SMILESCC1(C)c2ccccc2-c2cc(-c3ccnc(-n4c5ccccc5c5cc6c7ccccc7c7nc8ccccc8n7c6cc54)c3)ccc21
InChIInChI=1S/C45H30N4/c1-45(2)36-15-7-5-12-30(36)33-23-27(19-20-37(33)45)28-21-22-46-43(24-28)48-39-17-9-6-13-31(39)35-25-34-29-11-3-4-14-32(29)44-47-38-16-8-10-18-40(38)49(44)42(34)26-41(35)48/h3-26H,1-2H3
InChIKeyGDTXNPLWQKIROF-UHFFFAOYSA-N
XLogP11.26
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 511.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 26-[4-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene with MolForge

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Related Compounds

5-[4-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6,8,10,13,15,17,19,21,23,25,27-tridecaene
CID 118330738
13-(9,9-dimethylfluoren-3-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 122533773
26-[6-[3-(4-phenylphenyl)phenyl]pyrimidin-4-yl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene
CID 90432305
5-[5-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 118502384
5-[4-(benzimidazolo[2,1-a]isoquinolin-6-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 90086732
26-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]pyrimidin-4-yl]-2,26-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene
CID 90432720
21-(9,9-dimethylfluoren-3-yl)-3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13,15,17,19(23),20-undecaene
CID 126577808
26-[4-[3-(4-phenylphenyl)phenyl]-2-pyridinyl]-2,26-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene
CID 90432708
20-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene
CID 90432646
4-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-4'-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 166996084
11,11-dimethyl-5-[4-(4-phenylphenyl)quinolin-2-yl]indeno[1,2-b]carbazole
CID 90076019
5-[2-(9,9-dimethylfluoren-3-yl)quinazolin-4-yl]benzo[b]carbazole
CID 139361545

Frequently Asked Questions

What is the IUPAC name of 26-[4-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene?
The IUPAC name of 26-[4-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene (CID 90432946) is 26-[4-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene.
What is the SMILES notation for 26-[4-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene?
The canonical SMILES for 26-[4-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene is CC1(C)c2ccccc2-c2cc(-c3ccnc(-n4c5ccccc5c5cc6c7ccccc7c7nc8ccccc8n7c6cc54)c3)ccc21.
What is the InChIKey of 26-[4-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene?
The InChIKey is GDTXNPLWQKIROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N4/c1-45(2)36-15-7-5-12-30(36)33-23-27(19-20-37(33)45)28-21-22-46-43(24-28)48-39-17-9-6-13-31(39)35-25-34-29-11-3-4-14-32(29)44-47-38-16-8-10-18-40(38)49(44)42(34)26-41(35)48/h3-26H,1-2H3.
What are the key properties of 26-[4-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene?
26-[4-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene has a molecular weight of 626.76 g/mol, XLogP of 11.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 26-[4-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene is sourced from PubChem (CID 90432946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).