9-[4-(4a,7,8,8a-tetrahydronaphthalen-2-yl)-1,2-dihydroquinazolin-2-yl]-18-phenyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19(24),20-decaene

C46H36N4 — CID 130181278

IUPAC9-[4-(4a,7,8,8a-tetrahydronaphthalen-2-yl)-1,2-dihydroquinazolin-2-yl]-18-phenyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19(24),20-decaene
SMILESC1=Cc2c(c3c4c5ccccc5n(C5N=C(C6=CC7CCC=CC7C=C6)c6ccccc6N5)c4c4ccccc4c3n2-c2ccccc2)CC1
InChIInChI=1S/C46H36N4/c1-2-16-32(17-3-1)49-39-24-12-9-21-36(39)41-42-37-22-10-13-25-40(37)50(45(42)34-19-7-6-18-33(34)44(41)49)46-47-38-23-11-8-20-35(38)43(48-46)31-27-26-29-14-4-5-15-30(29)28-31/h1-4,6-8,10-14,16-20,22-30,46-47H,5,9,15,21H2
InChIKeyVULXYWONQLUNJE-UHFFFAOYSA-N
MW644.82 g/mol
LogP11.30
Rot. Bonds3

About 9-[4-(4a,7,8,8a-tetrahydronaphthalen-2-yl)-1,2-dihydroquinazolin-2-yl]-18-phenyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19(24),20-decaene

9-[4-(4a,7,8,8a-tetrahydronaphthalen-2-yl)-1,2-dihydroquinazolin-2-yl]-18-phenyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19(24),20-decaene (PubChem CID 130181278) has the molecular formula C46H36N4 and a molecular weight of 644.82 g/mol. Its IUPAC name is 9-[4-(4a,7,8,8a-tetrahydronaphthalen-2-yl)-1,2-dihydroquinazolin-2-yl]-18-phenyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19(24),20-decaene.

Molecular Properties

Compound Name9-[4-(4a,7,8,8a-tetrahydronaphthalen-2-yl)-1,2-dihydroquinazolin-2-yl]-18-phenyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19(24),20-decaene
PubChem CID130181278
Molecular FormulaC46H36N4
Molecular Weight644.82 g/mol
Exact Mass644.29
IUPAC Name9-[4-(4a,7,8,8a-tetrahydronaphthalen-2-yl)-1,2-dihydroquinazolin-2-yl]-18-phenyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19(24),20-decaene
SMILESC1=Cc2c(c3c4c5ccccc5n(C5N=C(C6=CC7CCC=CC7C=C6)c6ccccc6N5)c4c4ccccc4c3n2-c2ccccc2)CC1
InChIInChI=1S/C46H36N4/c1-2-16-32(17-3-1)49-39-24-12-9-21-36(39)41-42-37-22-10-13-25-40(37)50(45(42)34-19-7-6-18-33(34)44(41)49)46-47-38-23-11-8-20-35(38)43(48-46)31-27-26-29-14-4-5-15-30(29)28-31/h1-4,6-8,10-14,16-20,22-30,46-47H,5,9,15,21H2
InChIKeyVULXYWONQLUNJE-UHFFFAOYSA-N
XLogP11.30
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.82
LogP ≤ 511.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-[4-(4a,7,8,8a-tetrahydronaphthalen-2-yl)-1,2-dihydroquinazolin-2-yl]-18-phenyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19(24),20-decaene with MolForge

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Related Compounds

15-phenyl-12-(4-phenyl-1,2-dihydroquinazolin-2-yl)-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 168721281
11-phenyl-33-(4-phenyl-1,2-dihydroquinazolin-2-yl)-11,21,33-triazanonacyclo[19.10.1.113,16.02,14.04,12.05,10.015,20.022,27.028,32]tritriaconta-1(31),2(14),3,5,7,9,12,15(20),16,18,22,24,26,28(32),29-pentadecaene
CID 129199965
5-phenyl-12-[3-(5-phenyl-8,9-dihydroindolo[3,2-c]carbazol-12-yl)phenyl]indolo[3,2-c]carbazole
CID 134240198
5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-(9-phenyl-5,6-dihydrocarbazol-4-yl)indolo[3,2-c]carbazole
CID 146849821
5-(3-carbazol-9-ylphenyl)-11-[3-(12-phenyl-1,2-dihydroindolo[3,2-c]carbazol-5-yl)phenyl]indolo[3,2-b]carbazole
CID 88950410
9-phenyl-1-[3-phenyl-5-[3-(9-phenyl-5,6-dihydrocarbazol-1-yl)phenyl]phenyl]carbazole
CID 71135736
15-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene
CID 129299062
11-phenyl-12-[3-[3-(12-phenyl-7,8-dihydroindolo[2,3-a]carbazol-11-yl)-5-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-5-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]indolo[2,3-a]carbazole
CID 88912475
4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[3-(9-phenyl-5,6-dihydrocarbazol-4-yl)phenyl]carbazole
CID 139456072
12-[4-(3,4-dihydrocarbazol-9-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole
CID 162363085
ethane;9-phenyl-6-(9-phenyl-5,6-dihydrocarbazol-4-yl)pyrido[2,3-b]indole
CID 144976551
15-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenyl-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16(21),17,23-decaene
CID 135192250

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4a,7,8,8a-tetrahydronaphthalen-2-yl)-1,2-dihydroquinazolin-2-yl]-18-phenyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19(24),20-decaene?
The IUPAC name of 9-[4-(4a,7,8,8a-tetrahydronaphthalen-2-yl)-1,2-dihydroquinazolin-2-yl]-18-phenyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19(24),20-decaene (CID 130181278) is 9-[4-(4a,7,8,8a-tetrahydronaphthalen-2-yl)-1,2-dihydroquinazolin-2-yl]-18-phenyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19(24),20-decaene.
What is the SMILES notation for 9-[4-(4a,7,8,8a-tetrahydronaphthalen-2-yl)-1,2-dihydroquinazolin-2-yl]-18-phenyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19(24),20-decaene?
The canonical SMILES for 9-[4-(4a,7,8,8a-tetrahydronaphthalen-2-yl)-1,2-dihydroquinazolin-2-yl]-18-phenyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19(24),20-decaene is C1=Cc2c(c3c4c5ccccc5n(C5N=C(C6=CC7CCC=CC7C=C6)c6ccccc6N5)c4c4ccccc4c3n2-c2ccccc2)CC1.
What is the InChIKey of 9-[4-(4a,7,8,8a-tetrahydronaphthalen-2-yl)-1,2-dihydroquinazolin-2-yl]-18-phenyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19(24),20-decaene?
The InChIKey is VULXYWONQLUNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36N4/c1-2-16-32(17-3-1)49-39-24-12-9-21-36(39)41-42-37-22-10-13-25-40(37)50(45(42)34-19-7-6-18-33(34)44(41)49)46-47-38-23-11-8-20-35(38)43(48-46)31-27-26-29-14-4-5-15-30(29)28-31/h1-4,6-8,10-14,16-20,22-30,46-47H,5,9,15,21H2.
What are the key properties of 9-[4-(4a,7,8,8a-tetrahydronaphthalen-2-yl)-1,2-dihydroquinazolin-2-yl]-18-phenyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19(24),20-decaene?
9-[4-(4a,7,8,8a-tetrahydronaphthalen-2-yl)-1,2-dihydroquinazolin-2-yl]-18-phenyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19(24),20-decaene has a molecular weight of 644.82 g/mol, XLogP of 11.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(4a,7,8,8a-tetrahydronaphthalen-2-yl)-1,2-dihydroquinazolin-2-yl]-18-phenyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19(24),20-decaene is sourced from PubChem (CID 130181278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).