21-[4-(9,9-dimethylfluoren-3-yl)quinazolin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene

C43H28N4S — CID 176627743

IUPAC21-[4-(9,9-dimethylfluoren-3-yl)quinazolin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
SMILESCC1(C)c2ccccc2-c2cc(-c3nc(-n4c5ccccc5c5c6cccc7c6n(c54)-c4ccccc4S7)nc4ccccc34)ccc21
InChIInChI=1S/C43H28N4S/c1-43(2)31-16-6-3-12-26(31)30-24-25(22-23-32(30)43)39-27-13-4-7-17-33(27)44-42(45-39)47-34-18-8-5-14-28(34)38-29-15-11-21-37-40(29)46(41(38)47)35-19-9-10-20-36(35)48-37/h3-24H,1-2H3
InChIKeyLNOLBLYRXZUKIU-UHFFFAOYSA-N
MW632.79 g/mol
LogP11.11
Rot. Bonds2

About 21-[4-(9,9-dimethylfluoren-3-yl)quinazolin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene

21-[4-(9,9-dimethylfluoren-3-yl)quinazolin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene (PubChem CID 176627743) has the molecular formula C43H28N4S and a molecular weight of 632.79 g/mol. Its IUPAC name is 21-[4-(9,9-dimethylfluoren-3-yl)quinazolin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene.

Molecular Properties

Compound Name21-[4-(9,9-dimethylfluoren-3-yl)quinazolin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
PubChem CID176627743
Molecular FormulaC43H28N4S
Molecular Weight632.79 g/mol
Exact Mass632.20
IUPAC Name21-[4-(9,9-dimethylfluoren-3-yl)quinazolin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
SMILESCC1(C)c2ccccc2-c2cc(-c3nc(-n4c5ccccc5c5c6cccc7c6n(c54)-c4ccccc4S7)nc4ccccc34)ccc21
InChIInChI=1S/C43H28N4S/c1-43(2)31-16-6-3-12-26(31)30-24-25(22-23-32(30)43)39-27-13-4-7-17-33(27)44-42(45-39)47-34-18-8-5-14-28(34)38-29-15-11-21-37-40(29)46(41(38)47)35-19-9-10-20-36(35)48-37/h3-24H,1-2H3
InChIKeyLNOLBLYRXZUKIU-UHFFFAOYSA-N
XLogP11.11
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.79
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 21-[4-(9,9-dimethylfluoren-3-yl)quinazolin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene with MolForge

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Related Compounds

21-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
CID 176627096
21-[3-[4-(9,9-dimethylfluoren-3-yl)quinazolin-2-yl]phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
CID 176627947
21-[4-(9,9-dimethylfluoren-3-yl)phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
CID 176627272
21-[3-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
CID 176627653
21-(9,9-dimethylfluoren-3-yl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
CID 176627345
21-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
CID 176627308
18-[4-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene
CID 176627099
21-[4-(9,9-dimethylfluoren-4-yl)-6-naphthalen-1-yl-1,3,5-triazin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
CID 176627100
3-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-24,24-dimethyl-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 154593202
21-(9,9-dimethylfluoren-3-yl)-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
CID 176627657
5-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-30-naphthalen-1-yl-5,30-diazanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene
CID 118603580
3-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]spiro[3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene-24,9'-fluorene]
CID 138735360

Frequently Asked Questions

What is the IUPAC name of 21-[4-(9,9-dimethylfluoren-3-yl)quinazolin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene?
The IUPAC name of 21-[4-(9,9-dimethylfluoren-3-yl)quinazolin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene (CID 176627743) is 21-[4-(9,9-dimethylfluoren-3-yl)quinazolin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene.
What is the SMILES notation for 21-[4-(9,9-dimethylfluoren-3-yl)quinazolin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene?
The canonical SMILES for 21-[4-(9,9-dimethylfluoren-3-yl)quinazolin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene is CC1(C)c2ccccc2-c2cc(-c3nc(-n4c5ccccc5c5c6cccc7c6n(c54)-c4ccccc4S7)nc4ccccc34)ccc21.
What is the InChIKey of 21-[4-(9,9-dimethylfluoren-3-yl)quinazolin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene?
The InChIKey is LNOLBLYRXZUKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N4S/c1-43(2)31-16-6-3-12-26(31)30-24-25(22-23-32(30)43)39-27-13-4-7-17-33(27)44-42(45-39)47-34-18-8-5-14-28(34)38-29-15-11-21-37-40(29)46(41(38)47)35-19-9-10-20-36(35)48-37/h3-24H,1-2H3.
What are the key properties of 21-[4-(9,9-dimethylfluoren-3-yl)quinazolin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene?
21-[4-(9,9-dimethylfluoren-3-yl)quinazolin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene has a molecular weight of 632.79 g/mol, XLogP of 11.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[4-(9,9-dimethylfluoren-3-yl)quinazolin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene is sourced from PubChem (CID 176627743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).